N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide

C17H16N4O2 — CID 13413916

IUPACN-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-15-9-7-14(8-10-15)21-12-16(19-20-21)17(22)18-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,18,22)
InChIKeyCEJSTGOPWJXYFZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.21
Rot. Bonds5

About N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide

N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide (PubChem CID 13413916) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
PubChem CID13413916
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-15-9-7-14(8-10-15)21-12-16(19-20-21)17(22)18-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,18,22)
InChIKeyCEJSTGOPWJXYFZ-UHFFFAOYSA-N
XLogP2.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 39089231
1-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]triazole-4-carboxamide
CID 53332726
1-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 53365318
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 23610505
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
N-benzyl-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373063
N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide
CID 46546722
N-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 38957071
1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 53332740
N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-phenyltriazole-4-carboxamide
CID 46407569
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide (CID 13413916) is N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide is COc1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1.
What is the InChIKey of N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is CEJSTGOPWJXYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-23-15-9-7-14(8-10-15)21-12-16(19-20-21)17(22)18-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,18,22).
What are the key properties of N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide?
N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 13413916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).