1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide

C23H19ClN4O3 — CID 31858779

IUPAC1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C23H19ClN4O3/c1-30-18-8-10-19(11-9-18)31-22-12-7-17(24)13-20(22)25-23(29)21-15-28(27-26-21)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,25,29)
InChIKeyANEVBYACBOFKPA-UHFFFAOYSA-N
MW434.88 g/mol
LogP5.03
Rot. Bonds7

About 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide

1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide (PubChem CID 31858779) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide
PubChem CID31858779
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C23H19ClN4O3/c1-30-18-8-10-19(11-9-18)31-22-12-7-17(24)13-20(22)25-23(29)21-15-28(27-26-21)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,25,29)
InChIKeyANEVBYACBOFKPA-UHFFFAOYSA-N
XLogP5.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.88
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-[2-(4-methylphenoxy)phenyl]triazole-4-carboxamide
CID 18152774
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
N-(5-chloro-2-phenoxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705667
1-benzyl-N-(5-chloro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 29202321
1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide
CID 31031821
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-benzyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]triazole-4-carboxamide
CID 31031199
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 55687945
1-benzyl-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)pyrazole-4-carboxamide
CID 43025551
1-benzyl-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 18152232

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide (CID 31858779) is 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide is COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide?
The InChIKey is ANEVBYACBOFKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-30-18-8-10-19(11-9-18)31-22-12-7-17(24)13-20(22)25-23(29)21-15-28(27-26-21)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,25,29).
What are the key properties of 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide?
1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide has a molecular weight of 434.88 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 31858779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).