3-phenyl-1,2-dihydrotriazole-5-thiol

C8H9N3S — CID 19772910

IUPAC3-phenyl-1,2-dihydrotriazole-5-thiol
SMILESSC1=CN(c2ccccc2)NN1
InChIInChI=1S/C8H9N3S/c12-8-6-11(10-9-8)7-4-2-1-3-5-7/h1-6,9-10,12H
InChIKeyZEMMCUCDRPNYJP-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.24
Rot. Bonds1

About 3-phenyl-1,2-dihydrotriazole-5-thiol

3-phenyl-1,2-dihydrotriazole-5-thiol (PubChem CID 19772910) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 3-phenyl-1,2-dihydrotriazole-5-thiol.

Molecular Properties

Compound Name3-phenyl-1,2-dihydrotriazole-5-thiol
PubChem CID19772910
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name3-phenyl-1,2-dihydrotriazole-5-thiol
SMILESSC1=CN(c2ccccc2)NN1
InChIInChI=1S/C8H9N3S/c12-8-6-11(10-9-8)7-4-2-1-3-5-7/h1-6,9-10,12H
InChIKeyZEMMCUCDRPNYJP-UHFFFAOYSA-N
XLogP1.24
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.24
H-Bond Donors ≤ 53
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-phenyl-1,2-dihydrotriazole-5-thiol?
The IUPAC name of 3-phenyl-1,2-dihydrotriazole-5-thiol (CID 19772910) is 3-phenyl-1,2-dihydrotriazole-5-thiol.
What is the SMILES notation for 3-phenyl-1,2-dihydrotriazole-5-thiol?
The canonical SMILES for 3-phenyl-1,2-dihydrotriazole-5-thiol is SC1=CN(c2ccccc2)NN1.
What is the InChIKey of 3-phenyl-1,2-dihydrotriazole-5-thiol?
The InChIKey is ZEMMCUCDRPNYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c12-8-6-11(10-9-8)7-4-2-1-3-5-7/h1-6,9-10,12H.
What are the key properties of 3-phenyl-1,2-dihydrotriazole-5-thiol?
3-phenyl-1,2-dihydrotriazole-5-thiol has a molecular weight of 179.25 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2-dihydrotriazole-5-thiol is sourced from PubChem (CID 19772910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).