1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide

C18H21ClN6O — CID 42528995

IUPAC1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)N(Cc1nccn1C)C(=O)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C18H21ClN6O/c1-13(2)25(12-17-20-8-9-23(17)3)18(26)16-11-24(22-21-16)10-14-6-4-5-7-15(14)19/h4-9,11,13H,10,12H2,1-3H3
InChIKeyWFMLWGIBJGDFPI-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.76
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 42528995) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID42528995
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)N(Cc1nccn1C)C(=O)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C18H21ClN6O/c1-13(2)25(12-17-20-8-9-23(17)3)18(26)16-11-24(22-21-16)10-14-6-4-5-7-15(14)19/h4-9,11,13H,10,12H2,1-3H3
InChIKeyWFMLWGIBJGDFPI-UHFFFAOYSA-N
XLogP2.76
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 42594376
N-[[1-[(2-chlorophenyl)methyl]imidazol-2-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42818844
1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide
CID 45211543
1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 42515324
N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 51234017
1-[(2-chlorophenyl)methyl]-N-[(2R)-1-methoxypropan-2-yl]triazole-4-carboxamide
CID 42359128
1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529460
N-[[1-[(2-chlorophenyl)methyl]imidazol-2-yl]methyl]acetamide;ethane
CID 144709386
2-[[1-[(1-methylimidazol-2-yl)methyl]triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 166252017
1-[(2-chlorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]triazole-4-carboxamide
CID 26391382
1-[(2-chlorophenyl)methyl]-N-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]triazole-4-carboxamide
CID 42519718
3-[5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylpropanamide
CID 42195341

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide (CID 42528995) is 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide is CC(C)N(Cc1nccn1C)C(=O)c1cn(Cc2ccccc2Cl)nn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is WFMLWGIBJGDFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c1-13(2)25(12-17-20-8-9-23(17)3)18(26)16-11-24(22-21-16)10-14-6-4-5-7-15(14)19/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 372.86 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 42528995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).