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

C14H19N3S2 — CID 843739

IUPAC4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2csc3c2CCCC3)n[nH]c1=S
InChIInChI=1S/C14H19N3S2/c1-9(2)7-17-13(15-16-14(17)18)11-8-19-12-6-4-3-5-10(11)12/h8-9H,3-7H2,1-2H3,(H,16,18)
InChIKeyMJQOCJHPWFEGNY-UHFFFAOYSA-N
MW293.46 g/mol
LogP4.20
Rot. Bonds3

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

4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843739) has the molecular formula C14H19N3S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843739
Molecular FormulaC14H19N3S2
Molecular Weight293.46 g/mol
Exact Mass293.10
IUPAC Name4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2csc3c2CCCC3)n[nH]c1=S
InChIInChI=1S/C14H19N3S2/c1-9(2)7-17-13(15-16-14(17)18)11-8-19-12-6-4-3-5-10(11)12/h8-9H,3-7H2,1-2H3,(H,16,18)
InChIKeyMJQOCJHPWFEGNY-UHFFFAOYSA-N
XLogP4.20
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843739) is 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(-c2csc3c2CCCC3)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MJQOCJHPWFEGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S2/c1-9(2)7-17-13(15-16-14(17)18)11-8-19-12-6-4-3-5-10(11)12/h8-9H,3-7H2,1-2H3,(H,16,18).
What are the key properties of 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 293.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).