[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate

C17H23N3O4S — CID 138682829

IUPAC[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate
SMILESCCn1nncc1OC1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H23N3O4S/c1-3-20-17(12-18-19-20)23-14-6-8-15(9-7-14)24-25(21,22)16-10-4-13(2)5-11-16/h4-5,10-12,14-15H,3,6-9H2,1-2H3
InChIKeyABGMMMLBZVIDSB-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.70
Rot. Bonds6

About [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate

[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate (PubChem CID 138682829) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate
PubChem CID138682829
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate
SMILESCCn1nncc1OC1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H23N3O4S/c1-3-20-17(12-18-19-20)23-14-6-8-15(9-7-14)24-25(21,22)16-10-4-13(2)5-11-16/h4-5,10-12,14-15H,3,6-9H2,1-2H3
InChIKeyABGMMMLBZVIDSB-UHFFFAOYSA-N
XLogP2.70
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate (CID 138682829) is [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate is CCn1nncc1OC1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is ABGMMMLBZVIDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-20-17(12-18-19-20)23-14-6-8-15(9-7-14)24-25(21,22)16-10-4-13(2)5-11-16/h4-5,10-12,14-15H,3,6-9H2,1-2H3.
What are the key properties of [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate?
[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 365.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138682829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).