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

C11H15N5S — CID 4775092

IUPAC4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccn(CCc2n[nH]c(=S)n2C2CC2)n1
InChIInChI=1S/C11H15N5S/c1-8-4-6-15(14-8)7-5-10-12-13-11(17)16(10)9-2-3-9/h4,6,9H,2-3,5,7H2,1H3,(H,13,17)
InChIKeyCBIVSWWMWPZDJA-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.02
Rot. Bonds4

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

4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4775092) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID4775092
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccn(CCc2n[nH]c(=S)n2C2CC2)n1
InChIInChI=1S/C11H15N5S/c1-8-4-6-15(14-8)7-5-10-12-13-11(17)16(10)9-2-3-9/h4,6,9H,2-3,5,7H2,1H3,(H,13,17)
InChIKeyCBIVSWWMWPZDJA-UHFFFAOYSA-N
XLogP2.02
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.02
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-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 4775092) is 4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1ccn(CCc2n[nH]c(=S)n2C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CBIVSWWMWPZDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-8-4-6-15(14-8)7-5-10-12-13-11(17)16(10)9-2-3-9/h4,6,9H,2-3,5,7H2,1H3,(H,13,17).
What are the key properties of 4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 249.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).