4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C9H10N4S — CID 758273

IUPAC4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-3-5-10-6-4-7/h3-6H,2H2,1H3,(H,12,14)
InChIKeyABRXECVGFQUVGO-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.02
Rot. Bonds2

About 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 758273) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID758273
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-3-5-10-6-4-7/h3-6H,2H2,1H3,(H,12,14)
InChIKeyABRXECVGFQUVGO-UHFFFAOYSA-N
XLogP2.02
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.02
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-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 758273) is 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ABRXECVGFQUVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-3-5-10-6-4-7/h3-6H,2H2,1H3,(H,12,14).
What are the key properties of 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 758273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).