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

C11H15N3S2 — CID 4047335

IUPAC4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2CC)cs1
InChIInChI=1S/C11H15N3S2/c1-3-5-9-6-8(7-16-9)10-12-13-11(15)14(10)4-2/h6-7H,3-5H2,1-2H3,(H,13,15)
InChIKeyNZPARKRYTNNNCS-UHFFFAOYSA-N
MW253.40 g/mol
LogP3.64
Rot. Bonds4

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

4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4047335) has the molecular formula C11H15N3S2 and a molecular weight of 253.40 g/mol. Its IUPAC name is 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4047335
Molecular FormulaC11H15N3S2
Molecular Weight253.40 g/mol
Exact Mass253.07
IUPAC Name4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2CC)cs1
InChIInChI=1S/C11H15N3S2/c1-3-5-9-6-8(7-16-9)10-12-13-11(15)14(10)4-2/h6-7H,3-5H2,1-2H3,(H,13,15)
InChIKeyNZPARKRYTNNNCS-UHFFFAOYSA-N
XLogP3.64
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 53.64
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

5-(3-Methylphenyl)-4-((2-thienylmethylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879907
4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
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
4-allyl-5-(2-amino-5-phenyl-3-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816670
5-(2-amino-5-phenyl-3-thienyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816672
3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6862911
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 4047335) is 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is CCCc1cc(-c2n[nH]c(=S)n2CC)cs1.
What is the InChIKey of 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NZPARKRYTNNNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S2/c1-3-5-9-6-8(7-16-9)10-12-13-11(15)14(10)4-2/h6-7H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 253.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4047335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).