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

C13H17N5O2S — CID 176739622

IUPAC2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid
SMILESCSc1ncc(-c2cn(CCC(C)(C)C(=O)O)nn2)cn1
InChIInChI=1S/C13H17N5O2S/c1-13(2,11(19)20)4-5-18-8-10(16-17-18)9-6-14-12(21-3)15-7-9/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeyZOAJBDBYHBSEJH-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.96
Rot. Bonds6

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

2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid (PubChem CID 176739622) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid
PubChem CID176739622
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid
SMILESCSc1ncc(-c2cn(CCC(C)(C)C(=O)O)nn2)cn1
InChIInChI=1S/C13H17N5O2S/c1-13(2,11(19)20)4-5-18-8-10(16-17-18)9-6-14-12(21-3)15-7-9/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeyZOAJBDBYHBSEJH-UHFFFAOYSA-N
XLogP1.96
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-(4-Tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
CID 154885154
6-[4-(2-Methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
CID 164872979
Methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate
CID 164872990
6-[4-(2-Methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
CID 164873022
6-[4-(2-Methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
CID 167175174
6-[4-(2-Ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
CID 170278177
6-[4-(2-Methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal
CID 170283304
(2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
CID 170334179
2-[4-(2-Chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
CID 170334181
(2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
CID 170334235
2-[4-(2-Methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
CID 170334237
2,2-Dimethyl-4-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]butanoic acid
CID 170357701

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid (CID 176739622) is 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid is CSc1ncc(-c2cn(CCC(C)(C)C(=O)O)nn2)cn1.
What is the InChIKey of 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid?
The InChIKey is ZOAJBDBYHBSEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-13(2,11(19)20)4-5-18-8-10(16-17-18)9-6-14-12(21-3)15-7-9/h6-8H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid?
2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid has a molecular weight of 307.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid is sourced from PubChem (CID 176739622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).