1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol

C17H23N3O3S — CID 102345343

IUPAC1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol
SMILESCc1ccc(S(=O)(=O)n2cc(C3(O)CCCCCCC3)nn2)cc1
InChIInChI=1S/C17H23N3O3S/c1-14-7-9-15(10-8-14)24(22,23)20-13-16(18-19-20)17(21)11-5-3-2-4-6-12-17/h7-10,13,21H,2-6,11-12H2,1H3
InChIKeyKPTYJSFLXJQAHI-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.76
Rot. Bonds3

About 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol

1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol (PubChem CID 102345343) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol
PubChem CID102345343
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol
SMILESCc1ccc(S(=O)(=O)n2cc(C3(O)CCCCCCC3)nn2)cc1
InChIInChI=1S/C17H23N3O3S/c1-14-7-9-15(10-8-14)24(22,23)20-13-16(18-19-20)17(21)11-5-3-2-4-6-12-17/h7-10,13,21H,2-6,11-12H2,1H3
InChIKeyKPTYJSFLXJQAHI-UHFFFAOYSA-N
XLogP2.76
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 71623276
4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 171851935
4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 142734107
1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
CID 11232478
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1,2,3-tris-(4-methylphenyl)sulfonyltriazonane
CID 19101087
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol (CID 102345343) is 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol is Cc1ccc(S(=O)(=O)n2cc(C3(O)CCCCCCC3)nn2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol?
The InChIKey is KPTYJSFLXJQAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-14-7-9-15(10-8-14)24(22,23)20-13-16(18-19-20)17(21)11-5-3-2-4-6-12-17/h7-10,13,21H,2-6,11-12H2,1H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol?
1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol has a molecular weight of 349.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonyltriazol-4-yl]cyclooctan-1-ol is sourced from PubChem (CID 102345343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).