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

C16H14N4OS — CID 2133315

IUPAC2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C16H14N4OS/c1-20-15(13-7-9-17-10-8-13)18-19-16(20)22-11-14(21)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyDWWWGKOMZKSOKG-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.85
Rot. Bonds5

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

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 2133315) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID2133315
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C16H14N4OS/c1-20-15(13-7-9-17-10-8-13)18-19-16(20)22-11-14(21)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyDWWWGKOMZKSOKG-UHFFFAOYSA-N
XLogP2.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone 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
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
4-(4-Ethyl-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933155
3-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933308
4-{5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine
CID 936160
2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 977416
4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1132990
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 1435169
1-(2,4-Dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2081257

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 2133315) is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is DWWWGKOMZKSOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-20-15(13-7-9-17-10-8-13)18-19-16(20)22-11-14(21)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 310.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2133315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).