1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide

C20H21ClN4O3 — CID 46858312

IUPAC1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1cc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)ccc1OC
InChIInChI=1S/C20H21ClN4O3/c1-4-28-18-11-14(5-10-17(18)27-3)12-22-20(26)19-13(2)25(24-23-19)16-8-6-15(21)7-9-16/h5-11H,4,12H2,1-3H3,(H,22,26)
InChIKeyXTPHRNMOYPTXCY-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.57
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide

1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 46858312) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID46858312
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1cc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)ccc1OC
InChIInChI=1S/C20H21ClN4O3/c1-4-28-18-11-14(5-10-17(18)27-3)12-22-20(26)19-13(2)25(24-23-19)16-8-6-15(21)7-9-16/h5-11H,4,12H2,1-3H3,(H,22,26)
InChIKeyXTPHRNMOYPTXCY-UHFFFAOYSA-N
XLogP3.57
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858245
N-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55886189
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46857970
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 46858281
5-amino-N-[(4-chlorophenyl)methyl]-1-(4-ethoxyphenyl)triazole-4-carboxamide
CID 17014891
N-[(4-methoxy-3-sulfamoylphenyl)methyl]-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide
CID 166330918
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide
CID 46858303
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
N-[(3-ethoxyphenyl)methyl]-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 46858061
N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide (CID 46858312) is 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide is CCOc1cc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)ccc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is XTPHRNMOYPTXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-4-28-18-11-14(5-10-17(18)27-3)12-22-20(26)19-13(2)25(24-23-19)16-8-6-15(21)7-9-16/h5-11H,4,12H2,1-3H3,(H,22,26).
What are the key properties of 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).