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

C17H15BrN4OS — CID 149341891

IUPAC1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCn1c(SCC(=O)Cc2ccc(Br)cc2)nnc1-c1cccnc1
InChIInChI=1S/C17H15BrN4OS/c1-22-16(13-3-2-8-19-10-13)20-21-17(22)24-11-15(23)9-12-4-6-14(18)7-5-12/h2-8,10H,9,11H2,1H3
InChIKeyYEIJVMVJSRONRA-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.54
Rot. Bonds6

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

1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 149341891) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID149341891
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC Name1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCn1c(SCC(=O)Cc2ccc(Br)cc2)nnc1-c1cccnc1
InChIInChI=1S/C17H15BrN4OS/c1-22-16(13-3-2-8-19-10-13)20-21-17(22)24-11-15(23)9-12-4-6-14(18)7-5-12/h2-8,10H,9,11H2,1H3
InChIKeyYEIJVMVJSRONRA-UHFFFAOYSA-N
XLogP3.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(2-chlorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 159384235
1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366780
1-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8893836
N-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3730071
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
N-[(4-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25238982
1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 90366811
butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764683
N-[(2-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941362
N-[4-(cyanomethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 28580348
1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one
CID 157185473

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 149341891) is 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is Cn1c(SCC(=O)Cc2ccc(Br)cc2)nnc1-c1cccnc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is YEIJVMVJSRONRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c1-22-16(13-3-2-8-19-10-13)20-21-17(22)24-11-15(23)9-12-4-6-14(18)7-5-12/h2-8,10H,9,11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 403.31 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 149341891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).