2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid

C12H15N5O3 — CID 170334237

IUPAC2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
SMILESCOc1ncc(-c2cn(C(C(=O)O)C(C)C)nn2)cn1
InChIInChI=1S/C12H15N5O3/c1-7(2)10(11(18)19)17-6-9(15-16-17)8-4-13-12(20-3)14-5-8/h4-7,10H,1-3H3,(H,18,19)
InChIKeyOORKZXDMRKCADR-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.03
Rot. Bonds5

About 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid

2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170334237) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
PubChem CID170334237
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
SMILESCOc1ncc(-c2cn(C(C(=O)O)C(C)C)nn2)cn1
InChIInChI=1S/C12H15N5O3/c1-7(2)10(11(18)19)17-6-9(15-16-17)8-4-13-12(20-3)14-5-8/h4-7,10H,1-3H3,(H,18,19)
InChIKeyOORKZXDMRKCADR-UHFFFAOYSA-N
XLogP1.03
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid (CID 170334237) is 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid is COc1ncc(-c2cn(C(C(=O)O)C(C)C)nn2)cn1.
What is the InChIKey of 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is OORKZXDMRKCADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-7(2)10(11(18)19)17-6-9(15-16-17)8-4-13-12(20-3)14-5-8/h4-7,10H,1-3H3,(H,18,19).
What are the key properties of 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170334237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).