1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

C19H19BrN4OS — CID 1187851

IUPAC1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4OS/c1-19(2,3)16(25)12-26-18-23-22-17(13-8-10-21-11-9-13)24(18)15-6-4-14(20)5-7-15/h4-11H,12H2,1-3H3
InChIKeyVDUQPDFEESRQQH-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.80
Rot. Bonds5

About 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 1187851) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID1187851
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4OS/c1-19(2,3)16(25)12-26-18-23-22-17(13-8-10-21-11-9-13)24(18)15-6-4-14(20)5-7-15/h4-11H,12H2,1-3H3
InChIKeyVDUQPDFEESRQQH-UHFFFAOYSA-N
XLogP4.80
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

1-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3949906
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043399
1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3725690
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1419762
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 3826304
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
4-[4-(4-bromophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418868
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071772
methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1051365
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126125270
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 1187851) is 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is VDUQPDFEESRQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-19(2,3)16(25)12-26-18-23-22-17(13-8-10-21-11-9-13)24(18)15-6-4-14(20)5-7-15/h4-11H,12H2,1-3H3.
What are the key properties of 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 431.36 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 1187851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).