4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine

C19H18F2N4O3S — CID 163403532

IUPAC4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(-c2nc(-c3ccc(F)c(F)c3)n[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H18F2N4O3S/c1-12-2-3-14(11-17(12)29(26,27)25-6-8-28-9-7-25)19-22-18(23-24-19)13-4-5-15(20)16(21)10-13/h2-5,10-11H,6-9H2,1H3,(H,22,23,24)
InChIKeyQRMRQAANBCYOCM-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.75
Rot. Bonds4

About 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine

4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine (PubChem CID 163403532) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine
PubChem CID163403532
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(-c2nc(-c3ccc(F)c(F)c3)n[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H18F2N4O3S/c1-12-2-3-14(11-17(12)29(26,27)25-6-8-28-9-7-25)19-22-18(23-24-19)13-4-5-15(20)16(21)10-13/h2-5,10-11H,6-9H2,1H3,(H,22,23,24)
InChIKeyQRMRQAANBCYOCM-UHFFFAOYSA-N
XLogP2.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
CID 163403513
ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid
CID 163403469
4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine
CID 1252182
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylmorpholine
CID 53054322
4-[5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]sulfonylmorpholine
CID 53098016
[3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-piperidin-1-ylmethanone
CID 53205049
4-[2-methyl-5-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylmorpholine
CID 163403555
4-methyl-3-morpholin-4-ylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 2445635
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
N-(3-chlorophenyl)-6-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyridazin-3-amine
CID 53104636
3-(3,4-difluorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 46686125
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
CID 20974210

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine (CID 163403532) is 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine is Cc1ccc(-c2nc(-c3ccc(F)c(F)c3)n[nH]2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine?
The InChIKey is QRMRQAANBCYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-12-2-3-14(11-17(12)29(26,27)25-6-8-28-9-7-25)19-22-18(23-24-19)13-4-5-15(20)16(21)10-13/h2-5,10-11H,6-9H2,1H3,(H,22,23,24).
What are the key properties of 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine?
4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine has a molecular weight of 420.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine is sourced from PubChem (CID 163403532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).