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

C9H13N5S — CID 7015932

IUPAC4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ccc(-c2n[nH]c(=S)n2CC)n1
InChIInChI=1S/C9H13N5S/c1-3-13-6-5-7(12-13)8-10-11-9(15)14(8)4-2/h5-6H,3-4H2,1-2H3,(H,11,15)
InChIKeyWMJPNZXPPWGSNZ-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.84
Rot. Bonds3

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

4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 7015932) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID7015932
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ccc(-c2n[nH]c(=S)n2CC)n1
InChIInChI=1S/C9H13N5S/c1-3-13-6-5-7(12-13)8-10-11-9(15)14(8)4-2/h5-6H,3-4H2,1-2H3,(H,11,15)
InChIKeyWMJPNZXPPWGSNZ-UHFFFAOYSA-N
XLogP1.84
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.84
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-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 7015932) is 4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CCn1ccc(-c2n[nH]c(=S)n2CC)n1.
What is the InChIKey of 4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WMJPNZXPPWGSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-3-13-6-5-7(12-13)8-10-11-9(15)14(8)4-2/h5-6H,3-4H2,1-2H3,(H,11,15).
What are the key properties of 4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 223.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-ethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7015932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).