1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

C15H13N5OS — CID 1429066

IUPAC1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1
InChIInChI=1S/C15H13N5OS/c1-11(21)10-22-15-19-18-14(13-9-16-7-8-17-13)20(15)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyBDGWAUXKWFMUSO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.41
Rot. Bonds5

About 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 1429066) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID1429066
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1
InChIInChI=1S/C15H13N5OS/c1-11(21)10-22-15-19-18-14(13-9-16-7-8-17-13)20(15)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyBDGWAUXKWFMUSO-UHFFFAOYSA-N
XLogP2.41
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[5-(5-methylpyrazin-2-yl)-1,3,4-thiadiazol-2-yl]-N-phenylacetamide
CID 1446991
2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
N-phenyl-2-{[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6461823
2-((4-ET-5-(2-Pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-fluorophenyl)acetamide
CID 1994361
Isopropyl ((4-amino-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 934306
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
2-[4-Methyl-5-(4-methyl-benzylsulfanyl)-4H-[1,2,4]triazol-3-yl]-pyrazine
CID 931943
2-(4-Amino-5-(2-pyridyl)-1,2,4-triazol-3-ylthio)acetamide
CID 934561
2-{4-methyl-5-[(3-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyrazine
CID 937781
2-{[(4-Methyl-5-phenyl-1,2,4-triazol-3-YL)sulfanyl]methyl}pyridine
CID 1435169
N-cyclopropyl-2-{[4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6464946

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 1429066) is 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1.
What is the InChIKey of 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is BDGWAUXKWFMUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-11(21)10-22-15-19-18-14(13-9-16-7-8-17-13)20(15)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 311.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 1429066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).