3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C15H19N3S2 — CID 3324499

IUPAC3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc3c(s2)CCC(CC)C3)n[nH]c1=S
InChIInChI=1S/C15H19N3S2/c1-3-7-18-14(16-17-15(18)19)13-9-11-8-10(4-2)5-6-12(11)20-13/h3,9-10H,1,4-8H2,2H3,(H,17,19)
InChIKeyDPLPWLUXCYLNCG-UHFFFAOYSA-N
MW305.47 g/mol
LogP4.37
Rot. Bonds4

About 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 3324499) has the molecular formula C15H19N3S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID3324499
Molecular FormulaC15H19N3S2
Molecular Weight305.47 g/mol
Exact Mass305.10
IUPAC Name3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc3c(s2)CCC(CC)C3)n[nH]c1=S
InChIInChI=1S/C15H19N3S2/c1-3-7-18-14(16-17-15(18)19)13-9-11-8-10(4-2)5-6-12(11)20-13/h3,9-10H,1,4-8H2,2H3,(H,17,19)
InChIKeyDPLPWLUXCYLNCG-UHFFFAOYSA-N
XLogP4.37
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 3324499) is 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cc3c(s2)CCC(CC)C3)n[nH]c1=S.
What is the InChIKey of 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DPLPWLUXCYLNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S2/c1-3-7-18-14(16-17-15(18)19)13-9-11-8-10(4-2)5-6-12(11)20-13/h3,9-10H,1,4-8H2,2H3,(H,17,19).
What are the key properties of 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 305.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3324499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).