N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide

C17H15BrN4OS — CID 46377407

IUPACN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccccc2Sc2nc(Br)nn2C)c1
InChIInChI=1S/C17H15BrN4OS/c1-11-6-5-7-12(10-11)15(23)19-13-8-3-4-9-14(13)24-17-20-16(18)21-22(17)2/h3-10H,1-2H3,(H,19,23)
InChIKeyBYRUGACGEUHPDX-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.29
Rot. Bonds4

About N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide

N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide (PubChem CID 46377407) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide
PubChem CID46377407
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC NameN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccccc2Sc2nc(Br)nn2C)c1
InChIInChI=1S/C17H15BrN4OS/c1-11-6-5-7-12(10-11)15(23)19-13-8-3-4-9-14(13)24-17-20-16(18)21-22(17)2/h3-10H,1-2H3,(H,19,23)
InChIKeyBYRUGACGEUHPDX-UHFFFAOYSA-N
XLogP4.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide
CID 46377411
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide
CID 46334436
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
CID 46334343
N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide
CID 50778529
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide
CID 46334350
N-(1,3-dimethylpyrazol-4-yl)-3-methylbenzamide
CID 19346010
3-methyl-N-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)benzamide
CID 91710473
N-(2-chlorophenyl)-3-methylbenzamide
CID 675649
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-methylphenyl)acetamide
CID 46377474
3-methyl-N-[2-[1-(methylamino)ethyl]phenyl]benzamide
CID 43507964
3-methyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150877
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(3-methylbenzoyl)amino]pyrazole-5-carboxamide
CID 19411137

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide (CID 46377407) is N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccccc2Sc2nc(Br)nn2C)c1.
What is the InChIKey of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide?
The InChIKey is BYRUGACGEUHPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c1-11-6-5-7-12(10-11)15(23)19-13-8-3-4-9-14(13)24-17-20-16(18)21-22(17)2/h3-10H,1-2H3,(H,19,23).
What are the key properties of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide?
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide has a molecular weight of 403.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 46377407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).