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

C13H12N4S2 — CID 1478757

IUPAC4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C13H12N4S2/c1-2-17-11(15-16-13(17)18)10-8-19-12(14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18)
InChIKeyRQBHRLQPLCNELN-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.75
Rot. Bonds3

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

4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1478757) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1478757
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C13H12N4S2/c1-2-17-11(15-16-13(17)18)10-8-19-12(14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18)
InChIKeyRQBHRLQPLCNELN-UHFFFAOYSA-N
XLogP3.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 1478757) is 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RQBHRLQPLCNELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-2-17-11(15-16-13(17)18)10-8-19-12(14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18).
What are the key properties of 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 288.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-phenyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1478757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).