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

C11H15N5S — CID 112670982

IUPAC3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1Cn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C11H15N5S/c1-7-9(5-15(2)14-7)6-16-10(8-3-4-8)12-13-11(16)17/h5,8H,3-4,6H2,1-2H3,(H,13,17)
InChIKeyFMGNMILQTMHLHC-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.91
Rot. Bonds3

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

3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 112670982) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID112670982
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1Cn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C11H15N5S/c1-7-9(5-15(2)14-7)6-16-10(8-3-4-8)12-13-11(16)17/h5,8H,3-4,6H2,1-2H3,(H,13,17)
InChIKeyFMGNMILQTMHLHC-UHFFFAOYSA-N
XLogP1.91
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.91
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 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 112670982) is 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1nn(C)cc1Cn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FMGNMILQTMHLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-7-9(5-15(2)14-7)6-16-10(8-3-4-8)12-13-11(16)17/h5,8H,3-4,6H2,1-2H3,(H,13,17).
What are the key properties of 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 249.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 112670982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).