3-(1,2,4-triazol-1-yl)benzenethiol

C8H7N3S — CID 23324544

IUPAC3-(1,2,4-triazol-1-yl)benzenethiol
SMILESSc1cccc(-n2cncn2)c1
InChIInChI=1S/C8H7N3S/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h1-6,12H
InChIKeyKTXUMAITKDPRKL-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.56
Rot. Bonds1

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

3-(1,2,4-triazol-1-yl)benzenethiol (PubChem CID 23324544) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)benzenethiol.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)benzenethiol
PubChem CID23324544
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name3-(1,2,4-triazol-1-yl)benzenethiol
SMILESSc1cccc(-n2cncn2)c1
InChIInChI=1S/C8H7N3S/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h1-6,12H
InChIKeyKTXUMAITKDPRKL-UHFFFAOYSA-N
XLogP1.56
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,2,4-triazol-1-yl)benzenethiol?
The IUPAC name of 3-(1,2,4-triazol-1-yl)benzenethiol (CID 23324544) is 3-(1,2,4-triazol-1-yl)benzenethiol.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)benzenethiol?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)benzenethiol is Sc1cccc(-n2cncn2)c1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)benzenethiol?
The InChIKey is KTXUMAITKDPRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h1-6,12H.
What are the key properties of 3-(1,2,4-triazol-1-yl)benzenethiol?
3-(1,2,4-triazol-1-yl)benzenethiol has a molecular weight of 177.23 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)benzenethiol is sourced from PubChem (CID 23324544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).