4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C13H19N3S2 — CID 843839

IUPAC4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1
InChIInChI=1S/C13H19N3S2/c1-4-5-11-6-10(8-18-11)12-14-15-13(17)16(12)7-9(2)3/h6,8-9H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyKITJLERJQDBUHH-UHFFFAOYSA-N
MW281.45 g/mol
LogP4.28
Rot. Bonds5

About 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843839) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843839
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1
InChIInChI=1S/C13H19N3S2/c1-4-5-11-6-10(8-18-11)12-14-15-13(17)16(12)7-9(2)3/h6,8-9H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyKITJLERJQDBUHH-UHFFFAOYSA-N
XLogP4.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 54.28
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-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
4-Cyclohexyl-5-(2-thienyl)-1,2,4-triazole-3-thiol
CID 2816425
4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 721926
4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 767260
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
5-(2-amino-5-phenyl-3-thienyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816672
4-ethyl-5-(5-ethylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 756797
4-ethyl-5-(5-isopropylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 843022
4-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767302
4-butyl-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767613
4-butyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 1767887

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843839) is 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is CCCc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1.
What is the InChIKey of 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KITJLERJQDBUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-4-5-11-6-10(8-18-11)12-14-15-13(17)16(12)7-9(2)3/h6,8-9H,4-5,7H2,1-3H3,(H,15,17).
What are the key properties of 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 281.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).