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

C12H15N7S — CID 4775720

IUPAC4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2-c2cn(C)nc2C)n(C)n1
InChIInChI=1S/C12H15N7S/c1-7-5-9(18(4)15-7)11-13-14-12(20)19(11)10-6-17(3)16-8(10)2/h5-6H,1-4H3,(H,14,20)
InChIKeyPXXNNDSBXPCWSR-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.68
Rot. Bonds2

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

4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4775720) has the molecular formula C12H15N7S and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4775720
Molecular FormulaC12H15N7S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2-c2cn(C)nc2C)n(C)n1
InChIInChI=1S/C12H15N7S/c1-7-5-9(18(4)15-7)11-13-14-12(20)19(11)10-6-17(3)16-8(10)2/h5-6H,1-4H3,(H,14,20)
InChIKeyPXXNNDSBXPCWSR-UHFFFAOYSA-N
XLogP1.68
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.68
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

4-amino-5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 850409
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 842596
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4318668
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
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
5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4776054
5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777050
3-[[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 4777187
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 4775720) is 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2-c2cn(C)nc2C)n(C)n1.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PXXNNDSBXPCWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7S/c1-7-5-9(18(4)15-7)11-13-14-12(20)19(11)10-6-17(3)16-8(10)2/h5-6H,1-4H3,(H,14,20).
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 289.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).