3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C10H13N3S2 — CID 115389739

IUPAC3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cscc2C)n[nH]c1=S
InChIInChI=1S/C10H13N3S2/c1-3-4-13-9(11-12-10(13)14)8-6-15-5-7(8)2/h5-6H,3-4H2,1-2H3,(H,12,14)
InChIKeyVGDZIUHYSZGUTI-UHFFFAOYSA-N
MW239.37 g/mol
LogP3.39
Rot. Bonds3

About 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389739) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389739
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cscc2C)n[nH]c1=S
InChIInChI=1S/C10H13N3S2/c1-3-4-13-9(11-12-10(13)14)8-6-15-5-7(8)2/h5-6H,3-4H2,1-2H3,(H,12,14)
InChIKeyVGDZIUHYSZGUTI-UHFFFAOYSA-N
XLogP3.39
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136751662
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 82425765
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 165482341

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389739) is 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2cscc2C)n[nH]c1=S.
What is the InChIKey of 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VGDZIUHYSZGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-3-4-13-9(11-12-10(13)14)8-6-15-5-7(8)2/h5-6H,3-4H2,1-2H3,(H,12,14).
What are the key properties of 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 239.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).