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

C18H17F2N7S — CID 17023515

IUPAC4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)F)nn1Cc1n[nH]c(=S)n1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H17F2N7S/c1-12-7-15(17(19)20)24-26(12)11-16-22-23-18(28)27(16)14-8-21-25(10-14)9-13-5-3-2-4-6-13/h2-8,10,17H,9,11H2,1H3,(H,23,28)
InChIKeyKHIFOAZZJPCTGL-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.67
Rot. Bonds6

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

4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17023515) has the molecular formula C18H17F2N7S and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID17023515
Molecular FormulaC18H17F2N7S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)F)nn1Cc1n[nH]c(=S)n1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H17F2N7S/c1-12-7-15(17(19)20)24-26(12)11-16-22-23-18(28)27(16)14-8-21-25(10-14)9-13-5-3-2-4-6-13/h2-8,10,17H,9,11H2,1H3,(H,23,28)
InChIKeyKHIFOAZZJPCTGL-UHFFFAOYSA-N
XLogP3.67
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.67
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 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 17023515) is 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C(F)F)nn1Cc1n[nH]c(=S)n1-c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KHIFOAZZJPCTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7S/c1-12-7-15(17(19)20)24-26(12)11-16-22-23-18(28)27(16)14-8-21-25(10-14)9-13-5-3-2-4-6-13/h2-8,10,17H,9,11H2,1H3,(H,23,28).
What are the key properties of 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 401.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17023515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).