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

C14H17N3S2 — CID 3422428

IUPAC3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S
InChIInChI=1S/C14H17N3S2/c1-3-6-17-13(15-16-14(17)18)11-8-19-12-7-9(2)4-5-10(11)12/h3,8-9H,1,4-7H2,2H3,(H,16,18)
InChIKeyAMDCSXGQMORJKP-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.98
Rot. Bonds3

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

3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 3422428) has the molecular formula C14H17N3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID3422428
Molecular FormulaC14H17N3S2
Molecular Weight291.44 g/mol
Exact Mass291.09
IUPAC Name3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S
InChIInChI=1S/C14H17N3S2/c1-3-6-17-13(15-16-14(17)18)11-8-19-12-7-9(2)4-5-10(11)12/h3,8-9H,1,4-7H2,2H3,(H,16,18)
InChIKeyAMDCSXGQMORJKP-UHFFFAOYSA-N
XLogP3.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.98
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-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 3422428) is 3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S.
What is the InChIKey of 3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AMDCSXGQMORJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S2/c1-3-6-17-13(15-16-14(17)18)11-8-19-12-7-9(2)4-5-10(11)12/h3,8-9H,1,4-7H2,2H3,(H,16,18).
What are the key properties of 3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 291.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3422428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).