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

C13H17N7S — CID 4727886

IUPAC4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nccc3C)n[nH]c2=S)c1C
InChIInChI=1S/C13H17N7S/c1-4-18-10(3)11(7-15-18)20-12(16-17-13(20)21)8-19-9(2)5-6-14-19/h5-7H,4,8H2,1-3H3,(H,17,21)
InChIKeyGMNQMUKHHNDIIT-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.01
Rot. Bonds4

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

4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4727886) has the molecular formula C13H17N7S and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4727886
Molecular FormulaC13H17N7S
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC Name4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nccc3C)n[nH]c2=S)c1C
InChIInChI=1S/C13H17N7S/c1-4-18-10(3)11(7-15-18)20-12(16-17-13(20)21)8-19-9(2)5-6-14-19/h5-7H,4,8H2,1-3H3,(H,17,21)
InChIKeyGMNQMUKHHNDIIT-UHFFFAOYSA-N
XLogP2.01
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(3-methyl-1H-pyrazol-1-yl)methyl]imidazolidine-2-thione
CID 2245195
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 3461613
4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
CID 4777320
4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-4H-1,2,4-triazole-3-thiol
CID 4777338
5-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777451
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777530
4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
CID 17022032
4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol
CID 4775569
4-methyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 4775293
1,3-Dimethyl-5-pyrazol-1-ylpyrazol-4-amine
CID 9920520
4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 23006441
1-methyl-3,5-bis(3-methylpyrazol-1-yl)-2H-pyrazine
CID 143420550

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 4727886) is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(Cn3nccc3C)n[nH]c2=S)c1C.
What is the InChIKey of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GMNQMUKHHNDIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7S/c1-4-18-10(3)11(7-15-18)20-12(16-17-13(20)21)8-19-9(2)5-6-14-19/h5-7H,4,8H2,1-3H3,(H,17,21).
What are the key properties of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 303.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).