2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide

C15H18ClN5O — CID 124613688

IUPAC2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N(C)[C@H]1CCNC1
InChIInChI=1S/C15H18ClN5O/c1-10-14(15(22)20(2)13-6-7-17-9-13)19-21(18-10)12-5-3-4-11(16)8-12/h3-5,8,13,17H,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyHKQLRXAURIAZIM-ZDUSSCGKSA-N
MW319.80 g/mol
LogP1.66
Rot. Bonds3

About 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide

2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide (PubChem CID 124613688) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide
PubChem CID124613688
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N(C)[C@H]1CCNC1
InChIInChI=1S/C15H18ClN5O/c1-10-14(15(22)20(2)13-6-7-17-9-13)19-21(18-10)12-5-3-4-11(16)8-12/h3-5,8,13,17H,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyHKQLRXAURIAZIM-ZDUSSCGKSA-N
XLogP1.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide (CID 124613688) is 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N(C)[C@H]1CCNC1.
What is the InChIKey of 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide?
The InChIKey is HKQLRXAURIAZIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-10-14(15(22)20(2)13-6-7-17-9-13)19-21(18-10)12-5-3-4-11(16)8-12/h3-5,8,13,17H,6-7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide?
2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide has a molecular weight of 319.80 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 124613688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).