4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole

C20H16F3N3O2S — CID 135073829

IUPAC4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(C(F)(F)F)ccc3C=C3CC3)nn2)cc1
InChIInChI=1S/C20H16F3N3O2S/c1-13-2-8-17(9-3-13)29(27,28)26-12-19(24-25-26)18-11-16(20(21,22)23)7-6-15(18)10-14-4-5-14/h2-3,6-12H,4-5H2,1H3
InChIKeyXPWDQHNKDDUPRH-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.69
Rot. Bonds4

About 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole

4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 135073829) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID135073829
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(C(F)(F)F)ccc3C=C3CC3)nn2)cc1
InChIInChI=1S/C20H16F3N3O2S/c1-13-2-8-17(9-3-13)29(27,28)26-12-19(24-25-26)18-11-16(20(21,22)23)7-6-15(18)10-14-4-5-14/h2-3,6-12H,4-5H2,1H3
InChIKeyXPWDQHNKDDUPRH-UHFFFAOYSA-N
XLogP4.69
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole (CID 135073829) is 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3cc(C(F)(F)F)ccc3C=C3CC3)nn2)cc1.
What is the InChIKey of 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is XPWDQHNKDDUPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-13-2-8-17(9-3-13)29(27,28)26-12-19(24-25-26)18-11-16(20(21,22)23)7-6-15(18)10-14-4-5-14/h2-3,6-12H,4-5H2,1H3.
What are the key properties of 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole?
4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 419.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 135073829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).