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

C14H15N5S — CID 2744177

IUPAC3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(C)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H15N5S/c1-3-18-12(9-10(2)17-18)13-15-16-14(20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,20)
InChIKeyZEQKUZZCXKEXPU-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.12
Rot. Bonds3

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

3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2744177) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2744177
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(C)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H15N5S/c1-3-18-12(9-10(2)17-18)13-15-16-14(20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,20)
InChIKeyZEQKUZZCXKEXPU-UHFFFAOYSA-N
XLogP3.12
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.12
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 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2744177) is 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is CCn1nc(C)cc1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZEQKUZZCXKEXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-3-18-12(9-10(2)17-18)13-15-16-14(20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,20).
What are the key properties of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 285.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2744177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).