5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole

C9H9N3S — CID 153356859

IUPAC5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole
SMILESCc1nc(Sc2ccccc2)n[nH]1
InChIInChI=1S/C9H9N3S/c1-7-10-9(12-11-7)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)
InChIKeyXIOGWTSHOCXMDJ-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.26
Rot. Bonds2

About 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole

5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole (PubChem CID 153356859) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole
PubChem CID153356859
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole
SMILESCc1nc(Sc2ccccc2)n[nH]1
InChIInChI=1S/C9H9N3S/c1-7-10-9(12-11-7)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)
InChIKeyXIOGWTSHOCXMDJ-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole (CID 153356859) is 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole is Cc1nc(Sc2ccccc2)n[nH]1.
What is the InChIKey of 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole?
The InChIKey is XIOGWTSHOCXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-7-10-9(12-11-7)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12).
What are the key properties of 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole?
5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole has a molecular weight of 191.26 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 153356859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).