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

C10H13N5S — CID 4774724

IUPAC4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C2CC2)n(C)n1
InChIInChI=1S/C10H13N5S/c1-6-5-8(14(2)13-6)9-11-12-10(16)15(9)7-3-4-7/h5,7H,3-4H2,1-2H3,(H,12,16)
InChIKeySORMJJRAVUIWDU-UHFFFAOYSA-N
MW235.32 g/mol
LogP1.98
Rot. Bonds2

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

4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4774724) has the molecular formula C10H13N5S and a molecular weight of 235.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4774724
Molecular FormulaC10H13N5S
Molecular Weight235.32 g/mol
Exact Mass235.09
IUPAC Name4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C2CC2)n(C)n1
InChIInChI=1S/C10H13N5S/c1-6-5-8(14(2)13-6)9-11-12-10(16)15(9)7-3-4-7/h5,7H,3-4H2,1-2H3,(H,12,16)
InChIKeySORMJJRAVUIWDU-UHFFFAOYSA-N
XLogP1.98
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.98
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-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 4774724) is 4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2C2CC2)n(C)n1.
What is the InChIKey of 4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SORMJJRAVUIWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5S/c1-6-5-8(14(2)13-6)9-11-12-10(16)15(9)7-3-4-7/h5,7H,3-4H2,1-2H3,(H,12,16).
What are the key properties of 4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 235.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4774724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).