3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C13H11N3S2 — CID 829881

IUPAC3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C13H11N3S2/c1-17-13-15-14-12(11-8-5-9-18-11)16(13)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyFEWUYZDKDGLMCJ-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.72
Rot. Bonds3

About 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 829881) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID829881
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC Name3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C13H11N3S2/c1-17-13-15-14-12(11-8-5-9-18-11)16(13)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyFEWUYZDKDGLMCJ-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 829881) is 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is CSc1nnc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is FEWUYZDKDGLMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c1-17-13-15-14-12(11-8-5-9-18-11)16(13)10-6-3-2-4-7-10/h2-9H,1H3.
What are the key properties of 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 273.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 829881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).