5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C14H15N5S — CID 82528666

IUPAC5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1ccc(-n2ncc(-c3nc(=S)[nH][nH]3)c2C)cc1
InChIInChI=1S/C14H15N5S/c1-3-10-4-6-11(7-5-10)19-9(2)12(8-15-19)13-16-14(20)18-17-13/h4-8H,3H2,1-2H3,(H2,16,17,18,20)
InChIKeyKWKZFCFWEVHSLK-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.19
Rot. Bonds3

About 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82528666) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82528666
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1ccc(-n2ncc(-c3nc(=S)[nH][nH]3)c2C)cc1
InChIInChI=1S/C14H15N5S/c1-3-10-4-6-11(7-5-10)19-9(2)12(8-15-19)13-16-14(20)18-17-13/h4-8H,3H2,1-2H3,(H2,16,17,18,20)
InChIKeyKWKZFCFWEVHSLK-UHFFFAOYSA-N
XLogP3.19
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82528499
[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol
CID 82528669
5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82448281
5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 95458190
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-(1-phenylethyl)quinoline-4-carboxamide
CID 46323352
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]quinoline-4-carboxamide
CID 92869383
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]quinoline-4-carboxamide
CID 46323357
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 46323360
6-chloro-1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82460156
5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82452186
5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 81112656
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 46323368

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82528666) is 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione is CCc1ccc(-n2ncc(-c3nc(=S)[nH][nH]3)c2C)cc1.
What is the InChIKey of 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is KWKZFCFWEVHSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-3-10-4-6-11(7-5-10)19-9(2)12(8-15-19)13-16-14(20)18-17-13/h4-8H,3H2,1-2H3,(H2,16,17,18,20).
What are the key properties of 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 285.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82528666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).