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

C8H11N5S — CID 40585379

IUPAC4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cnn(C)c2)n[nH]c1=S
InChIInChI=1S/C8H11N5S/c1-3-13-7(10-11-8(13)14)6-4-9-12(2)5-6/h4-5H,3H2,1-2H3,(H,11,14)
InChIKeyXBDCBUXAVQEGBM-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.36
Rot. Bonds2

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

4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 40585379) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID40585379
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cnn(C)c2)n[nH]c1=S
InChIInChI=1S/C8H11N5S/c1-3-13-7(10-11-8(13)14)6-4-9-12(2)5-6/h4-5H,3H2,1-2H3,(H,11,14)
InChIKeyXBDCBUXAVQEGBM-UHFFFAOYSA-N
XLogP1.36
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.36
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-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 40585379) is 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2cnn(C)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XBDCBUXAVQEGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-3-13-7(10-11-8(13)14)6-4-9-12(2)5-6/h4-5H,3H2,1-2H3,(H,11,14).
What are the key properties of 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 209.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40585379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).