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

C13H11F3N6S2 — CID 1477887

IUPAC3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc(-n3nc(C)cc3C(F)(F)F)n2)n[nH]c1=S
InChIInChI=1S/C13H11F3N6S2/c1-3-4-21-10(18-19-11(21)23)8-6-24-12(17-8)22-9(13(14,15)16)5-7(2)20-22/h3,5-6H,1,4H2,2H3,(H,19,23)
InChIKeyUFHXMGXPCFKYJD-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.76
Rot. Bonds4

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

3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 1477887) has the molecular formula C13H11F3N6S2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID1477887
Molecular FormulaC13H11F3N6S2
Molecular Weight372.40 g/mol
Exact Mass372.04
IUPAC Name3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc(-n3nc(C)cc3C(F)(F)F)n2)n[nH]c1=S
InChIInChI=1S/C13H11F3N6S2/c1-3-4-21-10(18-19-11(21)23)8-6-24-12(17-8)22-9(13(14,15)16)5-7(2)20-22/h3,5-6H,1,4H2,2H3,(H,19,23)
InChIKeyUFHXMGXPCFKYJD-UHFFFAOYSA-N
XLogP3.76
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 1477887) is 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2csc(-n3nc(C)cc3C(F)(F)F)n2)n[nH]c1=S.
What is the InChIKey of 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UFHXMGXPCFKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6S2/c1-3-4-21-10(18-19-11(21)23)8-6-24-12(17-8)22-9(13(14,15)16)5-7(2)20-22/h3,5-6H,1,4H2,2H3,(H,19,23).
What are the key properties of 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 372.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1477887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).