4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole

C19H16FN3O2S — CID 135073955

IUPAC4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(F)cccc3C=C3CC3)nn2)cc1
InChIInChI=1S/C19H16FN3O2S/c1-13-5-9-16(10-6-13)26(24,25)23-12-18(21-22-23)19-15(11-14-7-8-14)3-2-4-17(19)20/h2-6,9-12H,7-8H2,1H3
InChIKeyMMISLBSXCKBMCT-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.81
Rot. Bonds4

About 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole

4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 135073955) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID135073955
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(F)cccc3C=C3CC3)nn2)cc1
InChIInChI=1S/C19H16FN3O2S/c1-13-5-9-16(10-6-13)26(24,25)23-12-18(21-22-23)19-15(11-14-7-8-14)3-2-4-17(19)20/h2-6,9-12H,7-8H2,1H3
InChIKeyMMISLBSXCKBMCT-UHFFFAOYSA-N
XLogP3.81
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole (CID 135073955) is 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3c(F)cccc3C=C3CC3)nn2)cc1.
What is the InChIKey of 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is MMISLBSXCKBMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-13-5-9-16(10-6-13)26(24,25)23-12-18(21-22-23)19-15(11-14-7-8-14)3-2-4-17(19)20/h2-6,9-12H,7-8H2,1H3.
What are the key properties of 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole?
4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 369.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 135073955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).