1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide

C12H13ClN4O2 — CID 82197593

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cc(Cl)c(C)cc1-n1nnc(C(N)=O)c1C
InChIInChI=1S/C12H13ClN4O2/c1-6-4-9(10(19-3)5-8(6)13)17-7(2)11(12(14)18)15-16-17/h4-5H,1-3H3,(H2,14,18)
InChIKeyXHCPZSINRRODGX-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.65
Rot. Bonds3

About 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide

1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 82197593) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID82197593
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cc(Cl)c(C)cc1-n1nnc(C(N)=O)c1C
InChIInChI=1S/C12H13ClN4O2/c1-6-4-9(10(19-3)5-8(6)13)17-7(2)11(12(14)18)15-16-17/h4-5H,1-3H3,(H2,14,18)
InChIKeyXHCPZSINRRODGX-UHFFFAOYSA-N
XLogP1.65
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
1-(5-chloro-2,4-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 53366322
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82197569
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine
CID 82197582
methyl 5-amino-1-(4-chloro-2-methoxy-5-methylphenyl)-2-methylimidazole-4-carboxylate
CID 103544590
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propyltriazol-4-yl]methanol
CID 82197565
N-(5-chloro-2-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7184617
4-(4-chloro-2-methoxy-5-methylphenyl)-1,2,4-triazole
CID 50983973
1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 94937951

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (CID 82197593) is 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is COc1cc(Cl)c(C)cc1-n1nnc(C(N)=O)c1C.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is XHCPZSINRRODGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-6-4-9(10(19-3)5-8(6)13)17-7(2)11(12(14)18)15-16-17/h4-5H,1-3H3,(H2,14,18).
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 280.72 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 82197593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).