2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid

C13H17N5O4S — CID 170357701

IUPAC2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid
SMILESCC(C)(CCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(=O)O
InChIInChI=1S/C13H17N5O4S/c1-13(2,11(19)20)4-5-18-8-10(16-17-18)9-6-14-12(15-7-9)23(3,21)22/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeySQIYAVDUJSIXBJ-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.64
Rot. Bonds6

About 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid

2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid (PubChem CID 170357701) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid
PubChem CID170357701
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid
SMILESCC(C)(CCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(=O)O
InChIInChI=1S/C13H17N5O4S/c1-13(2,11(19)20)4-5-18-8-10(16-17-18)9-6-14-12(15-7-9)23(3,21)22/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeySQIYAVDUJSIXBJ-UHFFFAOYSA-N
XLogP0.64
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid (CID 170357701) is 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid is CC(C)(CCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid?
The InChIKey is SQIYAVDUJSIXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-13(2,11(19)20)4-5-18-8-10(16-17-18)9-6-14-12(15-7-9)23(3,21)22/h6-8H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid?
2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid has a molecular weight of 339.38 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid is sourced from PubChem (CID 170357701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).