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

C9H9N3S — CID 14978346

IUPAC1-methyl-5-phenylsulfanyl-1,2,4-triazole
SMILESCn1ncnc1Sc1ccccc1
InChIInChI=1S/C9H9N3S/c1-12-9(10-7-11-12)13-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyRIXHYSKBYDEOFG-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.97
Rot. Bonds2

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

1-methyl-5-phenylsulfanyl-1,2,4-triazole (PubChem CID 14978346) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 1-methyl-5-phenylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-phenylsulfanyl-1,2,4-triazole
PubChem CID14978346
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name1-methyl-5-phenylsulfanyl-1,2,4-triazole
SMILESCn1ncnc1Sc1ccccc1
InChIInChI=1S/C9H9N3S/c1-12-9(10-7-11-12)13-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyRIXHYSKBYDEOFG-UHFFFAOYSA-N
XLogP1.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-methyl-5-phenylsulfanyl-1,2,4-triazole (CID 14978346) is 1-methyl-5-phenylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-phenylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-phenylsulfanyl-1,2,4-triazole is Cn1ncnc1Sc1ccccc1.
What is the InChIKey of 1-methyl-5-phenylsulfanyl-1,2,4-triazole?
The InChIKey is RIXHYSKBYDEOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-12-9(10-7-11-12)13-8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-methyl-5-phenylsulfanyl-1,2,4-triazole?
1-methyl-5-phenylsulfanyl-1,2,4-triazole has a molecular weight of 191.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 14978346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).