7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C17H20N4O5S — CID 122072437

IUPAC7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1ncnc1COc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C17H20N4O5S/c1-20-16(18-10-19-20)9-26-12-3-5-13(6-4-12)27(24,25)21-11-2-7-15(21)14(8-11)17(22)23/h3-6,10-11,14-15H,2,7-9H2,1H3,(H,22,23)
InChIKeySJICWVZADPYJTC-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.02
Rot. Bonds6

About 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072437) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072437
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1ncnc1COc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C17H20N4O5S/c1-20-16(18-10-19-20)9-26-12-3-5-13(6-4-12)27(24,25)21-11-2-7-15(21)14(8-11)17(22)23/h3-6,10-11,14-15H,2,7-9H2,1H3,(H,22,23)
InChIKeySJICWVZADPYJTC-UHFFFAOYSA-N
XLogP1.02
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282
9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719502
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
2-ethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 75430838
7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072273
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
CID 119967851
(1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine
CID 124691051
[1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969299
(4-phenoxyphenyl) 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonate
CID 71912327
N-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978808

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072437) is 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cn1ncnc1COc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1.
What is the InChIKey of 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SJICWVZADPYJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-20-16(18-10-19-20)9-26-12-3-5-13(6-4-12)27(24,25)21-11-2-7-15(21)14(8-11)17(22)23/h3-6,10-11,14-15H,2,7-9H2,1H3,(H,22,23).
What are the key properties of 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 392.44 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).