3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol

C9H6F3N3S — CID 57091321

IUPAC3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(S)cc1-c1ncn[nH]1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)7-2-1-5(16)3-6(7)8-13-4-14-15-8/h1-4,16H,(H,13,14,15)
InChIKeyYHFNGFHFRWDXRU-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.78
Rot. Bonds1

About 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol

3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol (PubChem CID 57091321) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol
PubChem CID57091321
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(S)cc1-c1ncn[nH]1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)7-2-1-5(16)3-6(7)8-13-4-14-15-8/h1-4,16H,(H,13,14,15)
InChIKeyYHFNGFHFRWDXRU-UHFFFAOYSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol (CID 57091321) is 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol is FC(F)(F)c1ccc(S)cc1-c1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol?
The InChIKey is YHFNGFHFRWDXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)7-2-1-5(16)3-6(7)8-13-4-14-15-8/h1-4,16H,(H,13,14,15).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol?
3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol has a molecular weight of 245.23 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 57091321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).