CAS 153896-47-0 3H-1,2,4-TRIAZOL-3-ONE, 2,4-DIHYDRO-4-[4-[4-(4-METHOXYPHENYL)-1-PIPERAZINYL]PHENYL]-2-(1-METHYLPROPYL)-, (S)- molecular structure

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CAS RN: 153896-47-0

3H-1,2,4-TRIAZOL-3-ONE, 2,4-DIHYDRO-4-[4-[4-(4-METHOXYPHENYL)-1-PIPERAZINYL]PHENYL]-2-(1-METHYLPROPYL)-, (S)-

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20250703	100mg / 250mg / 1g	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS153896-47-0
Purity/Analytical Methods: >99.0%

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153896-47-0 / 2-[(2S)-butan-2-yl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Standard CAS: 153896-47-0 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

153896-47-0

Multi CAS

Molecular Formula

C23H29N5O2

Molecular Weight

407.500000

Exact Mass

407.232125

SMILES

CC[C@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3/t18-/m0/s1

InChIKey

IVIVGYTUQVJVPF-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.39

Rotatable bonds

H-bond acceptors

Molar refractivity

120.25

TPSA

55.53

LogP / Solubility

WLOGP

3.34

MLOGP

2.96

XLogP3

4.1

Consensus LogP

3.47

Log S (ESOL)

-4.49

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.31

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.8

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.83

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

PAINS alerts

Leadlikeness

Synthetic Accessibility

3.5

3H-1,2,4-TRIAZOL-3-ONE, 2,4-DIHYDRO-4-[4-[4-(4-METHOXYPHENYL)-1-PIPERAZINYL]PHENYL]-2-(1-METHYLPROPYL)-, (S)-

Product Availability

153896-47-0 / 2-[(2S)-butan-2-yl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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