1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

C16H15BrN4OS — CID 46858176

IUPAC1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(-n2nnc(C(=O)NCc3cccs3)c2C)ccc1Br
InChIInChI=1S/C16H15BrN4OS/c1-10-8-12(5-6-14(10)17)21-11(2)15(19-20-21)16(22)18-9-13-4-3-7-23-13/h3-8H,9H2,1-2H3,(H,18,22)
InChIKeyLQSMDEDVQDASGI-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 46858176) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID46858176
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(-n2nnc(C(=O)NCc3cccs3)c2C)ccc1Br
InChIInChI=1S/C16H15BrN4OS/c1-10-8-12(5-6-14(10)17)21-11(2)15(19-20-21)16(22)18-9-13-4-3-7-23-13/h3-8H,9H2,1-2H3,(H,18,22)
InChIKeyLQSMDEDVQDASGI-UHFFFAOYSA-N
XLogP3.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858165
1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
CID 46858155
1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 46858193
5-amino-1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 6498277
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
N'-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 47148033
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 112707778
2-bromo-5-hydroxy-N-(thiophen-2-ylmethyl)benzamide
CID 20776955
2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 53100845
(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851134

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 46858176) is 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is Cc1cc(-n2nnc(C(=O)NCc3cccs3)c2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is LQSMDEDVQDASGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-10-8-12(5-6-14(10)17)21-11(2)15(19-20-21)16(22)18-9-13-4-3-7-23-13/h3-8H,9H2,1-2H3,(H,18,22).
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 391.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 46858176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).