2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C24H22BrN5OS — CID 1419762

IUPAC2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H22BrN5OS/c1-16(2)17-3-7-20(8-4-17)27-22(31)15-32-24-29-28-23(18-11-13-26-14-12-18)30(24)21-9-5-19(25)6-10-21/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyQPYQARRDASWUTP-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.95
Rot. Bonds7

About 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 1419762) has the molecular formula C24H22BrN5OS and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID1419762
Molecular FormulaC24H22BrN5OS
Molecular Weight508.45 g/mol
Exact Mass507.07
IUPAC Name2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H22BrN5OS/c1-16(2)17-3-7-20(8-4-17)27-22(31)15-32-24-29-28-23(18-11-13-26-14-12-18)30(24)21-9-5-19(25)6-10-21/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyQPYQARRDASWUTP-UHFFFAOYSA-N
XLogP5.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4233184
methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1390931
4-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2043314
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 3826304
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
N-(4-bromo-3-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3631561
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126125270

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 1419762) is 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is QPYQARRDASWUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5OS/c1-16(2)17-3-7-20(8-4-17)27-22(31)15-32-24-29-28-23(18-11-13-26-14-12-18)30(24)21-9-5-19(25)6-10-21/h3-14,16H,15H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 508.45 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 1419762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).