1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide

C18H15ClF2N4O — CID 78892564

IUPAC1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCc2c(F)cccc2F)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF2N4O/c1-11-23-17(24-25(11)13-7-5-12(19)6-8-13)18(26)22-10-9-14-15(20)3-2-4-16(14)21/h2-8H,9-10H2,1H3,(H,22,26)
InChIKeyDDPWBIRKLQVQKH-UHFFFAOYSA-N
MW376.79 g/mol
LogP3.48
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 78892564) has the molecular formula C18H15ClF2N4O and a molecular weight of 376.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID78892564
Molecular FormulaC18H15ClF2N4O
Molecular Weight376.79 g/mol
Exact Mass376.09
IUPAC Name1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCc2c(F)cccc2F)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF2N4O/c1-11-23-17(24-25(11)13-7-5-12(19)6-8-13)18(26)22-10-9-14-15(20)3-2-4-16(14)21/h2-8H,9-10H2,1H3,(H,22,26)
InChIKeyDDPWBIRKLQVQKH-UHFFFAOYSA-N
XLogP3.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 111433492
1-(4-chlorophenyl)-N-(2-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 15944333
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-(4-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-carboxamide
CID 78824722
1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide
CID 24552430
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78865661
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78875854
1-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 24538480
N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 86922095
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 78892564) is 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCc2c(F)cccc2F)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is DDPWBIRKLQVQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O/c1-11-23-17(24-25(11)13-7-5-12(19)6-8-13)18(26)22-10-9-14-15(20)3-2-4-16(14)21/h2-8H,9-10H2,1H3,(H,22,26).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 376.79 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78892564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).