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CAS 2940954-43-6 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride molecular structure lightbox
CAS RN: 2940954-43-6

6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride

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2940954-43-6 / 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid;hydrochloride

6,7-DIHYDRO-5H-PYRROLO[2,1-C][1,2,4]TRIAZOLE-7-CARBOXYLIC ACID HYDROCHLORIDE | 6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid (hydrochloride) | MFCD34791538

Standard CAS: 2940954-43-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2940954-43-6
Multi CAS
No
Molecular Formula
C6H8CLN3O2
Molecular Weight
189.600000
Exact Mass
189.030504
SMILES
C1CN2C=NN=C2C1C(=O)O.Cl
InChI
InChI=1S/C6H7N3O2.ClH/c10-6(11)4-1-2-9-3-7-8-5(4)9;/h3-4H,1-2H2,(H,10,11);1H
InChIKey
KJKJEYQVYVNYDG-UHFFFAOYSA-N
Synonyms
6,7-DIHYDRO-5H-PYRROLO[2,1-C][1,2,4]TRIAZOLE-7-CARBOXYLIC ACID HYDROCHLORIDE 6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid (hydrochloride) MFCD34791538 F98200 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic Acid HCl

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.26
TPSA
68.01

LogP / Solubility

WLOGP
0.27
MLOGP
0.24
XLogP3
0.27
Consensus LogP
0.26
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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