2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione

C10H13N3S2 — CID 104602157

IUPAC2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(CCCc2cccs2)nc1=S
InChIInChI=1S/C10H13N3S2/c1-13-10(14)11-9(12-13)6-2-4-8-5-3-7-15-8/h3,5,7H,2,4,6H2,1H3,(H,11,12,14)
InChIKeyVONHLRVCPPUZPO-UHFFFAOYSA-N
MW239.37 g/mol
LogP2.71
Rot. Bonds4

About 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione

2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione (PubChem CID 104602157) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione
PubChem CID104602157
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(CCCc2cccs2)nc1=S
InChIInChI=1S/C10H13N3S2/c1-13-10(14)11-9(12-13)6-2-4-8-5-3-7-15-8/h3,5,7H,2,4,6H2,1H3,(H,11,12,14)
InChIKeyVONHLRVCPPUZPO-UHFFFAOYSA-N
XLogP2.71
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 52.71
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

4-methyl-2-(3-thiophen-2-ylpropyl)-1H-benzimidazole
CID 60978360
6-fluoro-2-(3-thiophen-2-ylpropyl)-1H-benzimidazole
CID 60978921
2-(3-thiophen-2-ylpropyl)-3H-benzimidazol-5-ol
CID 81432482
N,N-dimethyl-4-thiophen-2-ylbutan-1-amine
CID 67930635
ethane;2-pentylthiophene
CID 143883800
2-butylthiophene;methanamine
CID 143080300
2-(3-thiophen-2-ylpropyl)-1,3-thiazole
CID 141496467
2-hex-4-enylthiophene
CID 54062491
2-[4-(4-methylphenyl)butyl]thiophene
CID 10585578
3-thiophen-2-ylpropan-1-ol
CID 13109866
5-methyl-3-(2-thiophen-2-ylethyl)-1H-imidazole-2-thione
CID 81335373
methane;2-undecylthiophene
CID 175504380

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione (CID 104602157) is 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione is Cn1[nH]c(CCCc2cccs2)nc1=S.
What is the InChIKey of 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is VONHLRVCPPUZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-13-10(14)11-9(12-13)6-2-4-8-5-3-7-15-8/h3,5,7H,2,4,6H2,1H3,(H,11,12,14).
What are the key properties of 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione?
2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 239.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-thiophen-2-ylpropyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).