5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C14H15N5S — CID 82528499

IUPAC5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1cccc(C)c1-n1ncc(-c2nc(=S)[nH][nH]2)c1C
InChIInChI=1S/C14H15N5S/c1-8-5-4-6-9(2)12(8)19-10(3)11(7-15-19)13-16-14(20)18-17-13/h4-7H,1-3H3,(H2,16,17,18,20)
InChIKeyKMFGGILHEWYHDI-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.25
Rot. Bonds2

About 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82528499) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82528499
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1cccc(C)c1-n1ncc(-c2nc(=S)[nH][nH]2)c1C
InChIInChI=1S/C14H15N5S/c1-8-5-4-6-9(2)12(8)19-10(3)11(7-15-19)13-16-14(20)18-17-13/h4-7H,1-3H3,(H2,16,17,18,20)
InChIKeyKMFGGILHEWYHDI-UHFFFAOYSA-N
XLogP3.25
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.25
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-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82528666
3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82528498
5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 726995
4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole
CID 82528507
5-(4-methylthiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 79808399
5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 82528496
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
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
5-(3-chloro-4-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 63194871
1-(2,6-dimethylphenyl)-5-[5-(2,6-dimethylphenyl)-1H-imidazol-2-yl]-1,2,4-triazole
CID 155613266
2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443821

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82528499) is 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1cccc(C)c1-n1ncc(-c2nc(=S)[nH][nH]2)c1C.
What is the InChIKey of 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is KMFGGILHEWYHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-8-5-4-6-9(2)12(8)19-10(3)11(7-15-19)13-16-14(20)18-17-13/h4-7H,1-3H3,(H2,16,17,18,20).
What are the key properties of 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 285.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82528499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).