1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide

C17H14BrFN4O — CID 99813025

IUPAC1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(F)cccc1NC(=O)c1nnn(-c2cccc(Br)c2)c1C
InChIInChI=1S/C17H14BrFN4O/c1-10-14(19)7-4-8-15(10)20-17(24)16-11(2)23(22-21-16)13-6-3-5-12(18)9-13/h3-9H,1-2H3,(H,20,24)
InChIKeyUNGDOBBVFBPEDC-UHFFFAOYSA-N
MW389.23 g/mol
LogP4.04
Rot. Bonds3

About 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide

1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 99813025) has the molecular formula C17H14BrFN4O and a molecular weight of 389.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID99813025
Molecular FormulaC17H14BrFN4O
Molecular Weight389.23 g/mol
Exact Mass388.03
IUPAC Name1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(F)cccc1NC(=O)c1nnn(-c2cccc(Br)c2)c1C
InChIInChI=1S/C17H14BrFN4O/c1-10-14(19)7-4-8-15(10)20-17(24)16-11(2)23(22-21-16)13-6-3-5-12(18)9-13/h3-9H,1-2H3,(H,20,24)
InChIKeyUNGDOBBVFBPEDC-UHFFFAOYSA-N
XLogP4.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 55876130
1-(3-bromophenyl)-5-methyl-N-(3-methyl-2-pyridinyl)triazole-4-carboxamide
CID 55870754
1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55875233
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide
CID 56571557
1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
CID 55871898
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 7184539
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide (CID 99813025) is 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1c(F)cccc1NC(=O)c1nnn(-c2cccc(Br)c2)c1C.
What is the InChIKey of 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is UNGDOBBVFBPEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O/c1-10-14(19)7-4-8-15(10)20-17(24)16-11(2)23(22-21-16)13-6-3-5-12(18)9-13/h3-9H,1-2H3,(H,20,24).
What are the key properties of 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 389.23 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 99813025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).