2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide

C18H18N4O4 — CID 17418781

IUPAC2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2cnn(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H18N4O4/c1-24-15-9-12(10-16(25-2)17(15)26-3)20-18(23)14-11-19-22(21-14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,20,23)
InChIKeyAYNJWJSZFAHVDJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.55
Rot. Bonds6

About 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide

2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide (PubChem CID 17418781) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
PubChem CID17418781
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2cnn(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H18N4O4/c1-24-15-9-12(10-16(25-2)17(15)26-3)20-18(23)14-11-19-22(21-14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,20,23)
InChIKeyAYNJWJSZFAHVDJ-UHFFFAOYSA-N
XLogP2.55
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 17435427
N-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyltriazole-4-carboxamide
CID 46416423
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyltriazole-4-carboxamide
CID 51174918
methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
CID 134003458
N-(2-methyl-4-pyridinyl)-2-phenyltriazole-4-carboxamide
CID 110702383
(2-methoxyphenyl)-(2-phenyltriazol-4-yl)methanone
CID 105079964
N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide
CID 86807567
N-(4-carbamoylphenyl)-2-phenyltriazole-4-carboxamide
CID 24661146
N-(3-chloro-4-fluorophenyl)-2-phenyltriazole-4-carboxamide
CID 110702378
N-[3-(ethylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
CID 46421897
N-(4-methyl-3-sulfamoylphenyl)-2-phenyltriazole-4-carboxamide
CID 51255621
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-phenyltriazole-4-carboxamide
CID 51207681

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide (CID 17418781) is 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide is COc1cc(NC(=O)c2cnn(-c3ccccc3)n2)cc(OC)c1OC.
What is the InChIKey of 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide?
The InChIKey is AYNJWJSZFAHVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-24-15-9-12(10-16(25-2)17(15)26-3)20-18(23)14-11-19-22(21-14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,20,23).
What are the key properties of 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide?
2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 17418781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).