4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine

C19H24N4O3S2 — CID 7665865

IUPAC4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSc2nnc(C3CC3)n2C2CC2)c1)N1CCOCC1
InChIInChI=1S/C19H24N4O3S2/c24-28(25,22-8-10-26-11-9-22)17-3-1-2-14(12-17)13-27-19-21-20-18(15-4-5-15)23(19)16-6-7-16/h1-3,12,15-16H,4-11,13H2
InChIKeyOPEQSPHXTMXVOV-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.80
Rot. Bonds7

About 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine

4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine (PubChem CID 7665865) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine
PubChem CID7665865
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSc2nnc(C3CC3)n2C2CC2)c1)N1CCOCC1
InChIInChI=1S/C19H24N4O3S2/c24-28(25,22-8-10-26-11-9-22)17-3-1-2-14(12-17)13-27-19-21-20-18(15-4-5-15)23(19)16-6-7-16/h1-3,12,15-16H,4-11,13H2
InChIKeyOPEQSPHXTMXVOV-UHFFFAOYSA-N
XLogP2.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine (CID 7665865) is 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(CSc2nnc(C3CC3)n2C2CC2)c1)N1CCOCC1.
What is the InChIKey of 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine?
The InChIKey is OPEQSPHXTMXVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c24-28(25,22-8-10-26-11-9-22)17-3-1-2-14(12-17)13-27-19-21-20-18(15-4-5-15)23(19)16-6-7-16/h1-3,12,15-16H,4-11,13H2.
What are the key properties of 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine?
4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine has a molecular weight of 420.56 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 7665865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).