4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole

C21H20N6O3S — CID 91629975

IUPAC4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(-n2cccn2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C21H20N6O3S/c28-31(29,21-9-7-18(8-10-21)26-12-4-11-22-26)25-14-19(15-25)27-13-17(23-24-27)16-30-20-5-2-1-3-6-20/h1-13,19H,14-16H2
InChIKeyOQKRHBJVERTHGX-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.29
Rot. Bonds7

About 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole

4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole (PubChem CID 91629975) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole.

Molecular Properties

Compound Name4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole
PubChem CID91629975
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(-n2cccn2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C21H20N6O3S/c28-31(29,21-9-7-18(8-10-21)26-12-4-11-22-26)25-14-19(15-25)27-13-17(23-24-27)16-30-20-5-2-1-3-6-20/h1-13,19H,14-16H2
InChIKeyOQKRHBJVERTHGX-UHFFFAOYSA-N
XLogP2.29
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole
CID 91629969
(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055065
N,N-dimethyl-4-propyl-1-(4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-3-amine
CID 78085861
4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole
CID 137348899
3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid
CID 46989749
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 124760672
7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 119104382
3-pyrazol-1-yl-6-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122339169
5-methoxy-2-[1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 154581921
ethyl 4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 45491519
N-[(3R,3aR,6S,6aS)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanesulfonamide
CID 163140931
1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole
CID 117055082

Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole?
The IUPAC name of 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole (CID 91629975) is 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole.
What is the SMILES notation for 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole?
The canonical SMILES for 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole is O=S(=O)(c1ccc(-n2cccn2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole?
The InChIKey is OQKRHBJVERTHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c28-31(29,21-9-7-18(8-10-21)26-12-4-11-22-26)25-14-19(15-25)27-13-17(23-24-27)16-30-20-5-2-1-3-6-20/h1-13,19H,14-16H2.
What are the key properties of 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole?
4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole has a molecular weight of 436.50 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole is sourced from PubChem (CID 91629975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).