1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide

C14H17ClN4O2 — CID 91938638

IUPAC1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1c(C(=O)NC(C)C)nnn1Cc1ccccc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-9(2)16-13(20)12-14(21-3)19(18-17-12)8-10-6-4-5-7-11(10)15/h4-7,9H,8H2,1-3H3,(H,16,20)
InChIKeyKMXJLPRLWCBGHY-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.13
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide (PubChem CID 91938638) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide
PubChem CID91938638
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1c(C(=O)NC(C)C)nnn1Cc1ccccc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-9(2)16-13(20)12-14(21-3)19(18-17-12)8-10-6-4-5-7-11(10)15/h4-7,9H,8H2,1-3H3,(H,16,20)
InChIKeyKMXJLPRLWCBGHY-UHFFFAOYSA-N
XLogP2.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
CID 70416302
1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 91938631
1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101234
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
1-benzyl-N-cyclopropyl-5-methoxytriazole-4-carboxamide
CID 91938588
5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
1-[(2-chlorophenyl)methyl]-N-[(2R)-1-methoxypropan-2-yl]triazole-4-carboxamide
CID 42359128
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate
CID 70516745
2-N-[(2-chlorophenyl)methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 109093646
3-[1-[(2-chlorophenyl)methyl]-5-methoxypyrazol-4-yl]propanoic acid
CID 115069297

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide (CID 91938638) is 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide is COc1c(C(=O)NC(C)C)nnn1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is KMXJLPRLWCBGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-9(2)16-13(20)12-14(21-3)19(18-17-12)8-10-6-4-5-7-11(10)15/h4-7,9H,8H2,1-3H3,(H,16,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 308.77 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 91938638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).