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

C12H12F3N7S — CID 17022032

IUPAC4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-n1c(-c2cc(C(F)(F)F)nn2C)n[nH]c1=S
InChIInChI=1S/C12H12F3N7S/c1-6-8(5-20(2)18-6)22-10(16-17-11(22)23)7-4-9(12(13,14)15)19-21(7)3/h4-5H,1-3H3,(H,17,23)
InChIKeyDCQDQUWKODUELV-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.39
Rot. Bonds2

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

4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17022032) has the molecular formula C12H12F3N7S and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
PubChem CID17022032
Molecular FormulaC12H12F3N7S
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-n1c(-c2cc(C(F)(F)F)nn2C)n[nH]c1=S
InChIInChI=1S/C12H12F3N7S/c1-6-8(5-20(2)18-6)22-10(16-17-11(22)23)7-4-9(12(13,14)15)19-21(7)3/h4-5H,1-3H3,(H,17,23)
InChIKeyDCQDQUWKODUELV-UHFFFAOYSA-N
XLogP2.39
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.39
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-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione (CID 17022032) is 4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione is Cc1nn(C)cc1-n1c(-c2cc(C(F)(F)F)nn2C)n[nH]c1=S.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DCQDQUWKODUELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N7S/c1-6-8(5-20(2)18-6)22-10(16-17-11(22)23)7-4-9(12(13,14)15)19-21(7)3/h4-5H,1-3H3,(H,17,23).
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 343.34 g/mol, XLogP of 2.39, 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17022032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).