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

C11H12N4OS — CID 1089132

IUPAC1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C11H12N4OS/c1-8(16)7-17-11-14-13-10(15(11)2)9-3-5-12-6-4-9/h3-6H,7H2,1-2H3
InChIKeyUQFOZXAHHVSURX-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.56
Rot. Bonds4

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

1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 1089132) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID1089132
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C11H12N4OS/c1-8(16)7-17-11-14-13-10(15(11)2)9-3-5-12-6-4-9/h3-6H,7H2,1-2H3
InChIKeyUQFOZXAHHVSURX-UHFFFAOYSA-N
XLogP1.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
ethyl {[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 865924
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-methyl-3-(4-pyridinyl)-
CID 1950713
3-((2-Methylbenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 663009
3-(Cinnamylthio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2034924

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 1089132) is 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is UQFOZXAHHVSURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-8(16)7-17-11-14-13-10(15(11)2)9-3-5-12-6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 248.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 1089132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).