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

C15H16N4S — CID 5065930

IUPAC3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESC=CCSc1nnc(-c2c[nH]c3ccccc23)n1CC
InChIInChI=1S/C15H16N4S/c1-3-9-20-15-18-17-14(19(15)4-2)12-10-16-13-8-6-5-7-11(12)13/h3,5-8,10,16H,1,4,9H2,2H3
InChIKeyQVBMIROITKEZAG-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.72
Rot. Bonds5

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

3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (PubChem CID 5065930) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.

Molecular Properties

Compound Name3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
PubChem CID5065930
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESC=CCSc1nnc(-c2c[nH]c3ccccc23)n1CC
InChIInChI=1S/C15H16N4S/c1-3-9-20-15-18-17-14(19(15)4-2)12-10-16-13-8-6-5-7-11(12)13/h3,5-8,10,16H,1,4,9H2,2H3
InChIKeyQVBMIROITKEZAG-UHFFFAOYSA-N
XLogP3.72
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.72
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 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The IUPAC name of 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (CID 5065930) is 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.
What is the SMILES notation for 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The canonical SMILES for 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is C=CCSc1nnc(-c2c[nH]c3ccccc23)n1CC.
What is the InChIKey of 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The InChIKey is QVBMIROITKEZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-3-9-20-15-18-17-14(19(15)4-2)12-10-16-13-8-6-5-7-11(12)13/h3,5-8,10,16H,1,4,9H2,2H3.
What are the key properties of 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole has a molecular weight of 284.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is sourced from PubChem (CID 5065930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).