3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine

C17H16N4S — CID 972729

IUPAC3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
SMILESC=CCn1c(SCc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C17H16N4S/c1-2-11-21-16(15-9-6-10-18-12-15)19-20-17(21)22-13-14-7-4-3-5-8-14/h2-10,12H,1,11,13H2
InChIKeyTZMADBVWRWQIRF-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.82
Rot. Bonds6

About 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine

3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine (PubChem CID 972729) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
PubChem CID972729
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
SMILESC=CCn1c(SCc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C17H16N4S/c1-2-11-21-16(15-9-6-10-18-12-15)19-20-17(21)22-13-14-7-4-3-5-8-14/h2-10,12H,1,11,13H2
InChIKeyTZMADBVWRWQIRF-UHFFFAOYSA-N
XLogP3.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine (CID 972729) is 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine is C=CCn1c(SCc2ccccc2)nnc1-c1cccnc1.
What is the InChIKey of 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine?
The InChIKey is TZMADBVWRWQIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c1-2-11-21-16(15-9-6-10-18-12-15)19-20-17(21)22-13-14-7-4-3-5-8-14/h2-10,12H,1,11,13H2.
What are the key properties of 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine?
3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine has a molecular weight of 308.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 972729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).