(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid

C15H19N3O4S — CID 70817818

IUPAC(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid
SMILESCc1nnn(CC[C@](C)(C(=O)O)S(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C15H19N3O4S/c1-11-13(12-7-5-4-6-8-12)18(17-16-11)10-9-15(2,14(19)20)23(3,21)22/h4-8H,9-10H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyWGOCITBQXLSNMH-OAHLLOKOSA-N
MW337.40 g/mol
LogP1.53
Rot. Bonds6

About (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid

(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid (PubChem CID 70817818) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid
PubChem CID70817818
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid
SMILESCc1nnn(CC[C@](C)(C(=O)O)S(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C15H19N3O4S/c1-11-13(12-7-5-4-6-8-12)18(17-16-11)10-9-15(2,14(19)20)23(3,21)22/h4-8H,9-10H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyWGOCITBQXLSNMH-OAHLLOKOSA-N
XLogP1.53
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methyl-5-phenyltriazol-1-yl)ethanol
CID 18726601
5-(4-methyl-5-phenyltriazol-1-yl)pentan-2-one
CID 167574647
(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid
CID 70817707
(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
CID 175283296
(3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one
CID 152860620
4-methyl-5-phenyl-1-prop-2-ynyltriazole
CID 126847456
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(6-oxo-4-phenylpyridazin-1-yl)butanamide
CID 57326697
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid?
The IUPAC name of (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid (CID 70817818) is (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid.
What is the SMILES notation for (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid?
The canonical SMILES for (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid is Cc1nnn(CC[C@](C)(C(=O)O)S(C)(=O)=O)c1-c1ccccc1.
What is the InChIKey of (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid?
The InChIKey is WGOCITBQXLSNMH-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-11-13(12-7-5-4-6-8-12)18(17-16-11)10-9-15(2,14(19)20)23(3,21)22/h4-8H,9-10H2,1-3H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid?
(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 70817818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).