1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide

C20H21ClN4O4 — CID 25458811

IUPAC1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cn(Cc3ccc(Cl)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C20H21ClN4O4/c1-27-17-8-14(9-18(28-2)19(17)29-3)10-22-20(26)16-12-25(24-23-16)11-13-4-6-15(21)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,22,26)
InChIKeyBWIBDIHLUXBHIC-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.94
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 25458811) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID25458811
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cn(Cc3ccc(Cl)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C20H21ClN4O4/c1-27-17-8-14(9-18(28-2)19(17)29-3)10-22-20(26)16-12-25(24-23-16)11-13-4-6-15(21)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,22,26)
InChIKeyBWIBDIHLUXBHIC-UHFFFAOYSA-N
XLogP2.94
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
1-benzyl-3-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31446508
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 42464619
N-[(4-chlorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 13413922
(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 17485942
1-(4-chlorophenyl)-5-(furan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-3-carboxamide
CID 46528953
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
2-amino-5-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 110181359
1-methyl-6-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridazine-3-carboxamide
CID 31791793

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide (CID 25458811) is 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide is COc1cc(CNC(=O)c2cn(Cc3ccc(Cl)cc3)nn2)cc(OC)c1OC.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is BWIBDIHLUXBHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-27-17-8-14(9-18(28-2)19(17)29-3)10-22-20(26)16-12-25(24-23-16)11-13-4-6-15(21)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,22,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 25458811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).