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

C13H13ClF3N7S — CID 4776054

IUPAC3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-n1c(Cn2nc(C(F)(F)F)c(Cl)c2C)n[nH]c1=S
InChIInChI=1S/C13H13ClF3N7S/c1-6-8(4-22(3)20-6)24-9(18-19-12(24)25)5-23-7(2)10(14)11(21-23)13(15,16)17/h4H,5H2,1-3H3,(H,19,25)
InChIKeyYCNDZNFOGXKGNU-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.20
Rot. Bonds3

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

3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4776054) has the molecular formula C13H13ClF3N7S and a molecular weight of 391.81 g/mol. Its IUPAC name is 3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4776054
Molecular FormulaC13H13ClF3N7S
Molecular Weight391.81 g/mol
Exact Mass391.06
IUPAC Name3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-n1c(Cn2nc(C(F)(F)F)c(Cl)c2C)n[nH]c1=S
InChIInChI=1S/C13H13ClF3N7S/c1-6-8(4-22(3)20-6)24-9(18-19-12(24)25)5-23-7(2)10(14)11(21-23)13(15,16)17/h4H,5H2,1-3H3,(H,19,25)
InChIKeyYCNDZNFOGXKGNU-UHFFFAOYSA-N
XLogP3.20
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 4776054) is 3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is Cc1nn(C)cc1-n1c(Cn2nc(C(F)(F)F)c(Cl)c2C)n[nH]c1=S.
What is the InChIKey of 3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YCNDZNFOGXKGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N7S/c1-6-8(4-22(3)20-6)24-9(18-19-12(24)25)5-23-7(2)10(14)11(21-23)13(15,16)17/h4H,5H2,1-3H3,(H,19,25).
What are the key properties of 3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 391.81 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4776054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).