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

C11H17N5S — CID 4318668

IUPAC4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cc(C)nn2C)n[nH]c1=S
InChIInChI=1S/C11H17N5S/c1-4-5-6-16-10(12-13-11(16)17)9-7-8(2)14-15(9)3/h7H,4-6H2,1-3H3,(H,13,17)
InChIKeyRSETUGHLCMWXKU-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.45
Rot. Bonds4

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

4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4318668) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4318668
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cc(C)nn2C)n[nH]c1=S
InChIInChI=1S/C11H17N5S/c1-4-5-6-16-10(12-13-11(16)17)9-7-8(2)14-15(9)3/h7H,4-6H2,1-3H3,(H,13,17)
InChIKeyRSETUGHLCMWXKU-UHFFFAOYSA-N
XLogP2.45
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.45
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-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 4318668) is 4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2cc(C)nn2C)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RSETUGHLCMWXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-4-5-6-16-10(12-13-11(16)17)9-7-8(2)14-15(9)3/h7H,4-6H2,1-3H3,(H,13,17).
What are the key properties of 4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 251.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4318668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).