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

C11H17N5S — CID 3334765

IUPAC3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2CC(C)C)nn1C
InChIInChI=1S/C11H17N5S/c1-7(2)6-16-10(12-13-11(16)17)9-5-8(3)15(4)14-9/h5,7H,6H2,1-4H3,(H,13,17)
InChIKeyOXAKUKBLNJLTQR-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.31
Rot. Bonds3

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

3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3334765) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID3334765
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2CC(C)C)nn1C
InChIInChI=1S/C11H17N5S/c1-7(2)6-16-10(12-13-11(16)17)9-5-8(3)15(4)14-9/h5,7H,6H2,1-4H3,(H,13,17)
InChIKeyOXAKUKBLNJLTQR-UHFFFAOYSA-N
XLogP2.31
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842836
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842843
4-butyl-3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-1H-1,2,4-triazole-5-thione
CID 3331652
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4279202
4-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 5069994
4-amino-5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 839209
4-amino-5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 850409
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 2744201
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 843430
4H-[1,2,4]Triazole-3-thiol, 5-(3-difluoromethyl-5-methylpyrazol-1-ylmethyl)-4-ethyl-
CID 6426053
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 842596

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 3334765) is 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2CC(C)C)nn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OXAKUKBLNJLTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-7(2)6-16-10(12-13-11(16)17)9-5-8(3)15(4)14-9/h5,7H,6H2,1-4H3,(H,13,17).
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 251.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3334765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).