5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole

C11H13N3S — CID 24633840

IUPAC5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
SMILESCc1nc(SC(C)c2ccccc2)n[nH]1
InChIInChI=1S/C11H13N3S/c1-8(10-6-4-3-5-7-10)15-11-12-9(2)13-14-11/h3-8H,1-2H3,(H,12,13,14)
InChIKeyHOFPCLKZCUQAQM-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.97
Rot. Bonds3

About 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole

5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 24633840) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
PubChem CID24633840
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
SMILESCc1nc(SC(C)c2ccccc2)n[nH]1
InChIInChI=1S/C11H13N3S/c1-8(10-6-4-3-5-7-10)15-11-12-9(2)13-14-11/h3-8H,1-2H3,(H,12,13,14)
InChIKeyHOFPCLKZCUQAQM-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
5-[(3,4-dichlorobenzyl)thio]-3-methyl-1H-1,2,4-triazole
CID 734741
4-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6458254
3-Ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazine hydrobromide
CID 24747650
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 656037
5-[(2-chlorobenzyl)thio]-3-propyl-1H-1,2,4-triazole
CID 724561
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6461519
3-(benzylthio)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23723086
5-((4-chlorobenzyl)thio)-3-ethyl-1H-1,2,4-triazole
CID 724554

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole (CID 24633840) is 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole is Cc1nc(SC(C)c2ccccc2)n[nH]1.
What is the InChIKey of 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is HOFPCLKZCUQAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8(10-6-4-3-5-7-10)15-11-12-9(2)13-14-11/h3-8H,1-2H3,(H,12,13,14).
What are the key properties of 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole?
5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 219.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 24633840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).