1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide

C18H15BrF2N4O — CID 46858165

IUPAC1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1cc(-n2nnc(C(=O)NCc3cc(F)cc(F)c3)c2C)ccc1Br
InChIInChI=1S/C18H15BrF2N4O/c1-10-5-15(3-4-16(10)19)25-11(2)17(23-24-25)18(26)22-9-12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3,(H,22,26)
InChIKeyKYHMOWJIJHCNJR-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.85
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide

1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 46858165) has the molecular formula C18H15BrF2N4O and a molecular weight of 421.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID46858165
Molecular FormulaC18H15BrF2N4O
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC Name1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1cc(-n2nnc(C(=O)NCc3cc(F)cc(F)c3)c2C)ccc1Br
InChIInChI=1S/C18H15BrF2N4O/c1-10-5-15(3-4-16(10)19)25-11(2)17(23-24-25)18(26)22-9-12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3,(H,22,26)
InChIKeyKYHMOWJIJHCNJR-UHFFFAOYSA-N
XLogP3.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858170
1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 46858176
1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
CID 46858155
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 46858193
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118
N-[(3-ethoxyphenyl)methyl]-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 46858061
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 46858232

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide (CID 46858165) is 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide is Cc1cc(-n2nnc(C(=O)NCc3cc(F)cc(F)c3)c2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is KYHMOWJIJHCNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N4O/c1-10-5-15(3-4-16(10)19)25-11(2)17(23-24-25)18(26)22-9-12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3,(H,22,26).
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 421.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).