3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

C12H10F3N3S — CID 2743577

IUPAC3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESC=CCSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H10F3N3S/c1-2-7-19-11-16-10(17-18-11)8-3-5-9(6-4-8)12(13,14)15/h2-6H,1,7H2,(H,16,17,18)
InChIKeyYIQNQOBYSJJWAM-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.77
Rot. Bonds4

About 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 2743577) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID2743577
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESC=CCSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H10F3N3S/c1-2-7-19-11-16-10(17-18-11)8-3-5-9(6-4-8)12(13,14)15/h2-6H,1,7H2,(H,16,17,18)
InChIKeyYIQNQOBYSJJWAM-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 2743577) is 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is C=CCSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is YIQNQOBYSJJWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c1-2-7-19-11-16-10(17-18-11)8-3-5-9(6-4-8)12(13,14)15/h2-6H,1,7H2,(H,16,17,18).
What are the key properties of 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 285.29 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2743577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).