4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole

C11H11N3S — CID 56734520

IUPAC4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nncn1-c1ccccc1
InChIInChI=1S/C11H11N3S/c1-2-8-15-11-13-12-9-14(11)10-6-4-3-5-7-10/h2-7,9H,1,8H2
InChIKeyBIQTWHOGHQMTHQ-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.55
Rot. Bonds4

About 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole

4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 56734520) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID56734520
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nncn1-c1ccccc1
InChIInChI=1S/C11H11N3S/c1-2-8-15-11-13-12-9-14(11)10-6-4-3-5-7-10/h2-7,9H,1,8H2
InChIKeyBIQTWHOGHQMTHQ-UHFFFAOYSA-N
XLogP2.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole (CID 56734520) is 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nncn1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is BIQTWHOGHQMTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-2-8-15-11-13-12-9-14(11)10-6-4-3-5-7-10/h2-7,9H,1,8H2.
What are the key properties of 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole?
4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 217.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 56734520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).