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

C9H11N5S — CID 79016011

IUPAC4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1cc(-c2n[nH]c(=S)n2C2CC2)cn1
InChIInChI=1S/C9H11N5S/c1-13-5-6(4-10-13)8-11-12-9(15)14(8)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,15)
InChIKeyJYRPMUBXAMHIIM-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.68
Rot. Bonds2

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

4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 79016011) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID79016011
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1cc(-c2n[nH]c(=S)n2C2CC2)cn1
InChIInChI=1S/C9H11N5S/c1-13-5-6(4-10-13)8-11-12-9(15)14(8)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,15)
InChIKeyJYRPMUBXAMHIIM-UHFFFAOYSA-N
XLogP1.68
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.68
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-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 79016011) is 4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is Cn1cc(-c2n[nH]c(=S)n2C2CC2)cn1.
What is the InChIKey of 4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JYRPMUBXAMHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-13-5-6(4-10-13)8-11-12-9(15)14(8)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,15).
What are the key properties of 4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 221.29 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79016011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).