5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole

C19H21N3O2S — CID 135073963

IUPAC5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2nncc2C2=C(C=C3CC3)CCCC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14-6-10-17(11-7-14)25(23,24)22-19(13-20-21-22)18-5-3-2-4-16(18)12-15-8-9-15/h6-7,10-13H,2-5,8-9H2,1H3
InChIKeyJYVYKEXFEPTJLC-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.87
Rot. Bonds4

About 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole

5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 135073963) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID135073963
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2nncc2C2=C(C=C3CC3)CCCC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14-6-10-17(11-7-14)25(23,24)22-19(13-20-21-22)18-5-3-2-4-16(18)12-15-8-9-15/h6-7,10-13H,2-5,8-9H2,1H3
InChIKeyJYVYKEXFEPTJLC-UHFFFAOYSA-N
XLogP3.87
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole (CID 135073963) is 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2nncc2C2=C(C=C3CC3)CCCC2)cc1.
What is the InChIKey of 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is JYVYKEXFEPTJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14-6-10-17(11-7-14)25(23,24)22-19(13-20-21-22)18-5-3-2-4-16(18)12-15-8-9-15/h6-7,10-13H,2-5,8-9H2,1H3.
What are the key properties of 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole?
5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 355.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylidenemethyl)cyclohexen-1-yl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 135073963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).