2-prop-1-en-2-ylbenzotriazole-5-thiol

C9H9N3S — CID 142964275

IUPAC2-prop-1-en-2-ylbenzotriazole-5-thiol
SMILESC=C(C)n1nc2ccc(S)cc2n1
InChIInChI=1S/C9H9N3S/c1-6(2)12-10-8-4-3-7(13)5-9(8)11-12/h3-5,13H,1H2,2H3
InChIKeyZUDMDCMAHMVXFG-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.21
Rot. Bonds1

About 2-prop-1-en-2-ylbenzotriazole-5-thiol

2-prop-1-en-2-ylbenzotriazole-5-thiol (PubChem CID 142964275) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-prop-1-en-2-ylbenzotriazole-5-thiol.

Molecular Properties

Compound Name2-prop-1-en-2-ylbenzotriazole-5-thiol
PubChem CID142964275
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-prop-1-en-2-ylbenzotriazole-5-thiol
SMILESC=C(C)n1nc2ccc(S)cc2n1
InChIInChI=1S/C9H9N3S/c1-6(2)12-10-8-4-3-7(13)5-9(8)11-12/h3-5,13H,1H2,2H3
InChIKeyZUDMDCMAHMVXFG-UHFFFAOYSA-N
XLogP2.21
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.21
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 2-prop-1-en-2-ylbenzotriazole-5-thiol?
The IUPAC name of 2-prop-1-en-2-ylbenzotriazole-5-thiol (CID 142964275) is 2-prop-1-en-2-ylbenzotriazole-5-thiol.
What is the SMILES notation for 2-prop-1-en-2-ylbenzotriazole-5-thiol?
The canonical SMILES for 2-prop-1-en-2-ylbenzotriazole-5-thiol is C=C(C)n1nc2ccc(S)cc2n1.
What is the InChIKey of 2-prop-1-en-2-ylbenzotriazole-5-thiol?
The InChIKey is ZUDMDCMAHMVXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-6(2)12-10-8-4-3-7(13)5-9(8)11-12/h3-5,13H,1H2,2H3.
What are the key properties of 2-prop-1-en-2-ylbenzotriazole-5-thiol?
2-prop-1-en-2-ylbenzotriazole-5-thiol has a molecular weight of 191.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-ylbenzotriazole-5-thiol is sourced from PubChem (CID 142964275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).