[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride

C14H17Cl2N5O — CID 119934382

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C14H16ClN5O.ClH/c1-9-13(14(21)19-6-5-11(16)8-19)18-20(17-9)12-4-2-3-10(15)7-12;/h2-4,7,11H,5-6,8,16H2,1H3;1H/t11-;/m0./s1
InChIKeyOWKJXWQJBFMUIE-MERQFXBCSA-N
MW342.23 g/mol
LogP1.82
Rot. Bonds2

About [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride (PubChem CID 119934382) has the molecular formula C14H17Cl2N5O and a molecular weight of 342.23 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
PubChem CID119934382
Molecular FormulaC14H17Cl2N5O
Molecular Weight342.23 g/mol
Exact Mass341.08
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C14H16ClN5O.ClH/c1-9-13(14(21)19-6-5-11(16)8-19)18-20(17-9)12-4-2-3-10(15)7-12;/h2-4,7,11H,5-6,8,16H2,1H3;1H/t11-;/m0./s1
InChIKeyOWKJXWQJBFMUIE-MERQFXBCSA-N
XLogP1.82
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827860
[2-(3-chlorophenyl)-5-methyltriazol-4-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 35021738
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
CID 119412281
2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858900
2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide
CID 78875640
2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide
CID 22267650
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637
[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490621
(3-aminopyrrolidin-1-yl)-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119482706
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-phenylmethanone
CID 17445120
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride (CID 119934382) is [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CC[C@H](N)C1.Cl.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride?
The InChIKey is OWKJXWQJBFMUIE-MERQFXBCSA-N. The full InChI is InChI=1S/C14H16ClN5O.ClH/c1-9-13(14(21)19-6-5-11(16)8-19)18-20(17-9)12-4-2-3-10(15)7-12;/h2-4,7,11H,5-6,8,16H2,1H3;1H/t11-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride has a molecular weight of 342.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119934382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).