1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide

C20H21ClN4O2 — CID 24552430

IUPAC1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCCCOc2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c1-15-23-19(24-25(15)17-11-9-16(21)10-12-17)20(26)22-13-5-6-14-27-18-7-3-2-4-8-18/h2-4,7-12H,5-6,13-14H2,1H3,(H,22,26)
InChIKeyGMOFDSDQLUELFF-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.82
Rot. Bonds8

About 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide (PubChem CID 24552430) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide
PubChem CID24552430
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCCCOc2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c1-15-23-19(24-25(15)17-11-9-16(21)10-12-17)20(26)22-13-5-6-14-27-18-7-3-2-4-8-18/h2-4,7-12H,5-6,13-14H2,1H3,(H,22,26)
InChIKeyGMOFDSDQLUELFF-UHFFFAOYSA-N
XLogP3.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N,5-dimethyl-N-(2-phenoxyethyl)-1,2,4-triazole-3-carboxamide
CID 24546553
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564
1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 111433492
1-(4-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-carboxamide
CID 78824722
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78856116
1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide
CID 71583524
1-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 24538480
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
1-(4-chlorophenyl)-N-(2-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 15944333
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78865661
1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 78901983

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide (CID 24552430) is 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCCCOc2ccccc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is GMOFDSDQLUELFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-15-23-19(24-25(15)17-11-9-16(21)10-12-17)20(26)22-13-5-6-14-27-18-7-3-2-4-8-18/h2-4,7-12H,5-6,13-14H2,1H3,(H,22,26).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 24552430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).