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

C12H15N5O3 — CID 170334235

IUPAC(2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
SMILESCOc1ncc(-c2cn([C@H](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)/t10-/m0/s1
InChIKeyOORKZXDMRKCADR-JTQLQIEISA-N
MW277.28 g/mol
LogP1.03
Rot. Bonds5

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

(2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170334235) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
PubChem CID170334235
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name(2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
SMILESCOc1ncc(-c2cn([C@H](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)/t10-/m0/s1
InChIKeyOORKZXDMRKCADR-JTQLQIEISA-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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Related Compounds

(2S)-4-methyl-2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)pentanamide
CID 72838759
(2S)-4-methyl-2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)pentan-1-ol
CID 72899256
2-[[5-(1-Methyltriazol-4-yl)pyrimidine-2-carbonyl]amino]acetic acid
CID 178300989
6-[4-(2-Methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
CID 164872979
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
(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
2-[4-(2-Methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
CID 170334237
methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate
CID 170581411
methyl (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate
CID 170581495
1-[4-(2-Methylpyrimidin-5-yl)triazol-1-yl]propan-2-one
CID 171408239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid (CID 170334235) is (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid is COc1ncc(-c2cn([C@H](C(=O)O)C(C)C)nn2)cn1.
What is the InChIKey of (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is OORKZXDMRKCADR-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
(2S)-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 (2S)-2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170334235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).