N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide

C18H18N4O3 — CID 46546722

IUPACN-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(-c3ccccc3)nn2)c1OC
InChIInChI=1S/C18H18N4O3/c1-24-16-10-6-7-13(17(16)25-2)11-19-18(23)15-12-22(21-20-15)14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H,19,23)
InChIKeyYTDPEAYUUYGJHP-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.21
Rot. Bonds6

About N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide (PubChem CID 46546722) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide
PubChem CID46546722
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(-c3ccccc3)nn2)c1OC
InChIInChI=1S/C18H18N4O3/c1-24-16-10-6-7-13(17(16)25-2)11-19-18(23)15-12-22(21-20-15)14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H,19,23)
InChIKeyYTDPEAYUUYGJHP-UHFFFAOYSA-N
XLogP2.21
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 43066149
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 13413916
1-(3,4-dimethylphenyl)-N-[(2-ethoxyphenyl)methyl]triazole-4-carboxamide
CID 53332625
N-[(2,3-dimethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 46590604
2-anilino-N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 50830665
N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 91460435
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-phenyltriazole-4-carboxamide
CID 46407569
N-(4,5-dimethoxy-2-methylphenyl)-1-phenyltriazole-4-carboxamide
CID 46686504
N-[(2,3-dimethoxyphenyl)methyl]-3-(4-methylphenyl)-5-(tetrazol-1-yl)benzamide
CID 42212306
N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide (CID 46546722) is N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(-c3ccccc3)nn2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide?
The InChIKey is YTDPEAYUUYGJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-24-16-10-6-7-13(17(16)25-2)11-19-18(23)15-12-22(21-20-15)14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H,19,23).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 46546722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).