2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid

C14H18N4O4S — CID 136549765

IUPAC2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(NS(=O)(=O)c2cnnn2C)cc1)C(=O)O
InChIInChI=1S/C14H18N4O4S/c1-3-11(14(19)20)8-10-4-6-12(7-5-10)16-23(21,22)13-9-15-17-18(13)2/h4-7,9,11,16H,3,8H2,1-2H3,(H,19,20)
InChIKeyWZDNXJCQTOUGAQ-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.27
Rot. Bonds7

About 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid

2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid (PubChem CID 136549765) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid
PubChem CID136549765
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(NS(=O)(=O)c2cnnn2C)cc1)C(=O)O
InChIInChI=1S/C14H18N4O4S/c1-3-11(14(19)20)8-10-4-6-12(7-5-10)16-23(21,22)13-9-15-17-18(13)2/h4-7,9,11,16H,3,8H2,1-2H3,(H,19,20)
InChIKeyWZDNXJCQTOUGAQ-UHFFFAOYSA-N
XLogP1.27
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid
CID 129398690
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
2-[(2-methylpyrazol-3-yl)methyl]butanoic acid
CID 83828502
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
2-[(4-propylphenyl)sulfamoyl]propanoic acid
CID 54947538
2-amino-N-(4-ethylphenyl)pyrimidine-5-sulfonamide
CID 62142790
2-[[5-(hydroxymethyl)-2-pyridinyl]methyl]butanoic acid
CID 67022359
2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107045075
1-[(3-ethyltriazol-4-yl)methyl]-3-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]urea
CID 138046391
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid (CID 136549765) is 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid is CCC(Cc1ccc(NS(=O)(=O)c2cnnn2C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid?
The InChIKey is WZDNXJCQTOUGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-3-11(14(19)20)8-10-4-6-12(7-5-10)16-23(21,22)13-9-15-17-18(13)2/h4-7,9,11,16H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid?
2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid has a molecular weight of 338.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid is sourced from PubChem (CID 136549765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).