3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole

C12H13N3OS — CID 134067110

IUPAC3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1nnc(SCC2CO2)n1-c1ccccc1
InChIInChI=1S/C12H13N3OS/c1-9-13-14-12(17-8-11-7-16-11)15(9)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyFQRTVWXFKKCASC-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.07
Rot. Bonds4

About 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole

3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole (PubChem CID 134067110) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
PubChem CID134067110
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1nnc(SCC2CO2)n1-c1ccccc1
InChIInChI=1S/C12H13N3OS/c1-9-13-14-12(17-8-11-7-16-11)15(9)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyFQRTVWXFKKCASC-UHFFFAOYSA-N
XLogP2.07
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
CID 6957225
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
CID 134066377
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole (CID 134067110) is 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole is Cc1nnc(SCC2CO2)n1-c1ccccc1.
What is the InChIKey of 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The InChIKey is FQRTVWXFKKCASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-9-13-14-12(17-8-11-7-16-11)15(9)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole has a molecular weight of 247.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 134067110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).