2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole

C19H16N4S — CID 155513692

IUPAC2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESC=CCSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
InChIInChI=1S/C19H16N4S/c1-2-12-24-19-22-21-18(23(19)15-9-4-3-5-10-15)17-13-14-8-6-7-11-16(14)20-17/h2-11,13,20H,1,12H2
InChIKeyOILGWFFTZFWBTR-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.69
Rot. Bonds5

About 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole

2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (PubChem CID 155513692) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.

Molecular Properties

Compound Name2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
PubChem CID155513692
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESC=CCSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
InChIInChI=1S/C19H16N4S/c1-2-12-24-19-22-21-18(23(19)15-9-4-3-5-10-15)17-13-14-8-6-7-11-16(14)20-17/h2-11,13,20H,1,12H2
InChIKeyOILGWFFTZFWBTR-UHFFFAOYSA-N
XLogP4.69
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
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 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The IUPAC name of 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (CID 155513692) is 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.
What is the SMILES notation for 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The canonical SMILES for 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is C=CCSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1.
What is the InChIKey of 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The InChIKey is OILGWFFTZFWBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-2-12-24-19-22-21-18(23(19)15-9-4-3-5-10-15)17-13-14-8-6-7-11-16(14)20-17/h2-11,13,20H,1,12H2.
What are the key properties of 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole has a molecular weight of 332.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is sourced from PubChem (CID 155513692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).