4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

C19H26N4O4S2 — CID 649327

IUPAC4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1
InChIInChI=1S/C19H26N4O4S2/c1-2-28-19-21-20-18(23(19)14-16-4-3-11-27-16)15-5-7-17(8-6-15)29(24,25)22-9-12-26-13-10-22/h5-8,16H,2-4,9-14H2,1H3
InChIKeyKBYQMUDUZVTZSL-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.26
Rot. Bonds7

About 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 649327) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
PubChem CID649327
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1
InChIInChI=1S/C19H26N4O4S2/c1-2-28-19-21-20-18(23(19)14-16-4-3-11-27-16)15-5-7-17(8-6-15)29(24,25)22-9-12-26-13-10-22/h5-8,16H,2-4,9-14H2,1H3
InChIKeyKBYQMUDUZVTZSL-UHFFFAOYSA-N
XLogP2.26
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 649327) is 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1.
What is the InChIKey of 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The InChIKey is KBYQMUDUZVTZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-2-28-19-21-20-18(23(19)14-16-4-3-11-27-16)15-5-7-17(8-6-15)29(24,25)22-9-12-26-13-10-22/h5-8,16H,2-4,9-14H2,1H3.
What are the key properties of 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 438.58 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-ethylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 649327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).