4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine

C22H26N4O3S2 — CID 42021400

IUPAC4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCCc1cccc(-n2c(SCCS(=O)(=O)c3ccccc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C22H26N4O3S2/c1-2-18-7-6-8-19(17-18)26-21(25-11-13-29-14-12-25)23-24-22(26)30-15-16-31(27,28)20-9-4-3-5-10-20/h3-10,17H,2,11-16H2,1H3
InChIKeyOQQOMAGSNXLHAY-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.23
Rot. Bonds8

About 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine

4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 42021400) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID42021400
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCCc1cccc(-n2c(SCCS(=O)(=O)c3ccccc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C22H26N4O3S2/c1-2-18-7-6-8-19(17-18)26-21(25-11-13-29-14-12-25)23-24-22(26)30-15-16-31(27,28)20-9-4-3-5-10-20/h3-10,17H,2,11-16H2,1H3
InChIKeyOQQOMAGSNXLHAY-UHFFFAOYSA-N
XLogP3.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine (CID 42021400) is 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine is CCc1cccc(-n2c(SCCS(=O)(=O)c3ccccc3)nnc2N2CCOCC2)c1.
What is the InChIKey of 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is OQQOMAGSNXLHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-2-18-7-6-8-19(17-18)26-21(25-11-13-29-14-12-25)23-24-22(26)30-15-16-31(27,28)20-9-4-3-5-10-20/h3-10,17H,2,11-16H2,1H3.
What are the key properties of 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 458.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 42021400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).