4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine

C17H22N4O3S — CID 4152869

IUPAC4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCOCC1
InChIInChI=1S/C17H22N4O3S/c22-25(23,20-9-11-24-12-10-20)15-6-4-5-14(13-15)17-19-18-16-7-2-1-3-8-21(16)17/h4-6,13H,1-3,7-12H2
InChIKeyRHKAKOGQFVMNLR-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.69
Rot. Bonds3

About 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine

4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine (PubChem CID 4152869) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
PubChem CID4152869
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCOCC1
InChIInChI=1S/C17H22N4O3S/c22-25(23,20-9-11-24-12-10-20)15-6-4-5-14(13-15)17-19-18-16-7-2-1-3-8-21(16)17/h4-6,13H,1-3,7-12H2
InChIKeyRHKAKOGQFVMNLR-UHFFFAOYSA-N
XLogP1.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfonylmorpholine
CID 4094415
2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 24636889
1-pyridin-3-ylsulfonyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide
CID 46408363
3-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzene-1,3-disulfonamide
CID 30286573
(2S)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167216
(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167215
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylmorpholine
CID 53042642
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
1-(benzenesulfonyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide
CID 4822170
4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
CID 663895
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 5115058

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine (CID 4152869) is 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCOCC1.
What is the InChIKey of 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine?
The InChIKey is RHKAKOGQFVMNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c22-25(23,20-9-11-24-12-10-20)15-6-4-5-14(13-15)17-19-18-16-7-2-1-3-8-21(16)17/h4-6,13H,1-3,7-12H2.
What are the key properties of 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine?
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine has a molecular weight of 362.46 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 4152869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).