1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide

C20H16BrN5OS — CID 55912587

IUPAC1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2nc(-c3ccccc3)cs2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H16BrN5OS/c1-13-19(24-25-26(13)16-9-5-8-15(21)10-16)20(27)22-11-18-23-17(12-28-18)14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyKFULNMBTYNECFH-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.39
Rot. Bonds5

About 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide

1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide (PubChem CID 55912587) has the molecular formula C20H16BrN5OS and a molecular weight of 454.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide
PubChem CID55912587
Molecular FormulaC20H16BrN5OS
Molecular Weight454.35 g/mol
Exact Mass453.03
IUPAC Name1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2nc(-c3ccccc3)cs2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H16BrN5OS/c1-13-19(24-25-26(13)16-9-5-8-15(21)10-16)20(27)22-11-18-23-17(12-28-18)14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyKFULNMBTYNECFH-UHFFFAOYSA-N
XLogP4.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55648003
1-(3-bromophenyl)-N'-(5-bromothiophene-2-carbonyl)-5-methyltriazole-4-carbohydrazide
CID 55882084
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351
1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 99813025
1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
CID 55871898
N-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558381
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267
1-(3-bromophenyl)-5-methyl-N-(3-methyl-2-pyridinyl)triazole-4-carboxamide
CID 55870754
1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide
CID 56571557
2,5-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899764

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide (CID 55912587) is 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide is Cc1c(C(=O)NCc2nc(-c3ccccc3)cs2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide?
The InChIKey is KFULNMBTYNECFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5OS/c1-13-19(24-25-26(13)16-9-5-8-15(21)10-16)20(27)22-11-18-23-17(12-28-18)14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,22,27).
What are the key properties of 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide?
1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide has a molecular weight of 454.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 55912587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).