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

C10H15N5S — CID 5144745

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2nc(C)cc2C)n[nH]c1=S
InChIInChI=1S/C10H15N5S/c1-4-14-9(11-12-10(14)16)6-15-8(3)5-7(2)13-15/h5H,4,6H2,1-3H3,(H,12,16)
InChIKeyMFUYQHOXBLTJLI-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.82
Rot. Bonds3

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

3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 5144745) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID5144745
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2nc(C)cc2C)n[nH]c1=S
InChIInChI=1S/C10H15N5S/c1-4-14-9(11-12-10(14)16)6-15-8(3)5-7(2)13-15/h5H,4,6H2,1-3H3,(H,12,16)
InChIKeyMFUYQHOXBLTJLI-UHFFFAOYSA-N
XLogP1.82
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.82
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-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 5144745) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(Cn2nc(C)cc2C)n[nH]c1=S.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MFUYQHOXBLTJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-4-14-9(11-12-10(14)16)6-15-8(3)5-7(2)13-15/h5H,4,6H2,1-3H3,(H,12,16).
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 237.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5144745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).