N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide

C17H14Cl2N4O — CID 42594376

IUPACN,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C17H14Cl2N4O/c18-14-7-3-1-5-12(14)9-20-17(24)16-11-23(22-21-16)10-13-6-2-4-8-15(13)19/h1-8,11H,9-10H2,(H,20,24)
InChIKeyZDXCTLFKHYAFKG-UHFFFAOYSA-N
MW361.23 g/mol
LogP3.56
Rot. Bonds5

About N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide

N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide (PubChem CID 42594376) has the molecular formula C17H14Cl2N4O and a molecular weight of 361.23 g/mol. Its IUPAC name is N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
PubChem CID42594376
Molecular FormulaC17H14Cl2N4O
Molecular Weight361.23 g/mol
Exact Mass360.05
IUPAC NameN,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C17H14Cl2N4O/c18-14-7-3-1-5-12(14)9-20-17(24)16-11-23(22-21-16)10-13-6-2-4-8-15(13)19/h1-8,11H,9-10H2,(H,20,24)
InChIKeyZDXCTLFKHYAFKG-UHFFFAOYSA-N
XLogP3.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]triazole-4-carboxamide
CID 26391382
1-[(2-chlorophenyl)methyl]-N-[(2R)-1-methoxypropan-2-yl]triazole-4-carboxamide
CID 42359128
1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
CID 25282296
1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide
CID 45211543
1-[(2-chlorophenyl)methyl]-N-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]triazole-4-carboxamide
CID 42519718
1-benzyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 39249339
1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide
CID 42528995
1-benzyl-N-[(3-carbamoylphenyl)methyl]triazole-4-carboxamide
CID 32637465
1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34584858
1-[2-[(2-chlorophenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63586475
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493
1-[(2-methylphenyl)methyl]-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 26395239

Frequently Asked Questions

What is the IUPAC name of N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide (CID 42594376) is N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide is O=C(NCc1ccccc1Cl)c1cn(Cc2ccccc2Cl)nn1.
What is the InChIKey of N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is ZDXCTLFKHYAFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O/c18-14-7-3-1-5-12(14)9-20-17(24)16-11-23(22-21-16)10-13-6-2-4-8-15(13)19/h1-8,11H,9-10H2,(H,20,24).
What are the key properties of N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide?
N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 361.23 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 42594376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).