1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide

C17H19ClN6O — CID 45211543

IUPAC1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide
SMILESCC(CCn1cccn1)NC(=O)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C17H19ClN6O/c1-13(7-10-23-9-4-8-19-23)20-17(25)16-12-24(22-21-16)11-14-5-2-3-6-15(14)18/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,20,25)
InChIKeyXNFGZXGSOMIQKH-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.38
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide (PubChem CID 45211543) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide
PubChem CID45211543
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide
SMILESCC(CCn1cccn1)NC(=O)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C17H19ClN6O/c1-13(7-10-23-9-4-8-19-23)20-17(25)16-12-24(22-21-16)11-14-5-2-3-6-15(14)18/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,20,25)
InChIKeyXNFGZXGSOMIQKH-UHFFFAOYSA-N
XLogP2.38
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide
CID 25488403
1-[(2-chlorophenyl)methyl]-N-[(2R)-1-methoxypropan-2-yl]triazole-4-carboxamide
CID 42359128
1-[(2-chlorophenyl)methyl]-N-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]triazole-4-carboxamide
CID 42519718
N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 42594376
1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide
CID 42528995
ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate
CID 95722583
1-[2-[(2-chlorophenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63586475
1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazole-4-carbohydrazide
CID 63578074
1-[(2-chlorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]triazole-4-carboxamide
CID 26391382
1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34584858
N-butan-2-yl-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109111563
1-[(2-methylphenyl)methyl]-N-[(1S)-1-(4-methylphenyl)propyl]triazole-4-carboxamide
CID 42213988

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide (CID 45211543) is 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide is CC(CCn1cccn1)NC(=O)c1cn(Cc2ccccc2Cl)nn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide?
The InChIKey is XNFGZXGSOMIQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-13(7-10-23-9-4-8-19-23)20-17(25)16-12-24(22-21-16)11-14-5-2-3-6-15(14)18/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,20,25).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide has a molecular weight of 358.83 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 45211543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).