(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone

C17H22N4O5S — CID 91814490

IUPAC(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)cc1OCC
InChIInChI=1S/C17H22N4O5S/c1-4-25-14-7-6-12(8-15(14)26-5-2)16(22)21-9-13(10-21)27(23,24)17-19-18-11-20(17)3/h6-8,11,13H,4-5,9-10H2,1-3H3
InChIKeyATIPXXIITWCSBO-UHFFFAOYSA-N
MW394.45 g/mol
LogP0.91
Rot. Bonds7

About (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone

(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone (PubChem CID 91814490) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone
PubChem CID91814490
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)cc1OCC
InChIInChI=1S/C17H22N4O5S/c1-4-25-14-7-6-12(8-15(14)26-5-2)16(22)21-9-13(10-21)27(23,24)17-19-18-11-20(17)3/h6-8,11,13H,4-5,9-10H2,1-3H3
InChIKeyATIPXXIITWCSBO-UHFFFAOYSA-N
XLogP0.91
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 90593103
2H-benzotriazol-5-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592285
(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
CID 124759739
(3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 71837182
(3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592361
1H-indol-6-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592273
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
CID 91814478
(3-amino-4-ethoxyphenyl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 28689911
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone (CID 91814490) is (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone is CCOc1ccc(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone?
The InChIKey is ATIPXXIITWCSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-4-25-14-7-6-12(8-15(14)26-5-2)16(22)21-9-13(10-21)27(23,24)17-19-18-11-20(17)3/h6-8,11,13H,4-5,9-10H2,1-3H3.
What are the key properties of (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone?
(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone has a molecular weight of 394.45 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone is sourced from PubChem (CID 91814490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).