[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride

C18H23Cl2N5O — CID 120807364

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1.Cl
InChIInChI=1S/C18H22ClN5O.ClH/c1-18(10-20)8-9-23(11-18)17(25)15-21-16(12-6-7-12)24(22-15)14-5-3-2-4-13(14)19;/h2-5,12H,6-11,20H2,1H3;1H
InChIKeyZLXHKAOXHSZSRO-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.03
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride (PubChem CID 120807364) has the molecular formula C18H23Cl2N5O and a molecular weight of 396.32 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
PubChem CID120807364
Molecular FormulaC18H23Cl2N5O
Molecular Weight396.32 g/mol
Exact Mass395.13
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1.Cl
InChIInChI=1S/C18H22ClN5O.ClH/c1-18(10-20)8-9-23(11-18)17(25)15-21-16(12-6-7-12)24(22-15)14-5-3-2-4-13(14)19;/h2-5,12H,6-11,20H2,1H3;1H
InChIKeyZLXHKAOXHSZSRO-UHFFFAOYSA-N
XLogP3.03
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257385
(3-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119381785
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110911052
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557467
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone
CID 120657951
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571479
N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxamide
CID 119617758
1-(2-chlorophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]-1,2,4-triazole-3-carboxamide
CID 119509497
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-phenylcyclohexyl)methanone;hydrochloride
CID 120805422
(3R)-4-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133516

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride (CID 120807364) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride is CC1(CN)CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The InChIKey is ZLXHKAOXHSZSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O.ClH/c1-18(10-20)8-9-23(11-18)17(25)15-21-16(12-6-7-12)24(22-15)14-5-3-2-4-13(14)19;/h2-5,12H,6-11,20H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride has a molecular weight of 396.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120807364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).