3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C15H16N4S — CID 799886

IUPAC3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S
InChIInChI=1S/C15H16N4S/c1-4-7-19-14(17-18-15(19)20)11-5-6-13-12(8-11)9(2)10(3)16-13/h4-6,8,16H,1,7H2,2-3H3,(H,18,20)
InChIKeyUVDNXJZOYWXFEU-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.89
Rot. Bonds3

About 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 799886) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID799886
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S
InChIInChI=1S/C15H16N4S/c1-4-7-19-14(17-18-15(19)20)11-5-6-13-12(8-11)9(2)10(3)16-13/h4-6,8,16H,1,7H2,2-3H3,(H,18,20)
InChIKeyUVDNXJZOYWXFEU-UHFFFAOYSA-N
XLogP3.89
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 799886) is 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UVDNXJZOYWXFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-4-7-19-14(17-18-15(19)20)11-5-6-13-12(8-11)9(2)10(3)16-13/h4-6,8,16H,1,7H2,2-3H3,(H,18,20).
What are the key properties of 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 799886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).