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

C11H12ClN5O2 — CID 170334179

IUPAC(2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1cc(-c2cnc(Cl)nc2)nn1
InChIInChI=1S/C11H12ClN5O2/c1-6(2)9(10(18)19)17-5-8(15-16-17)7-3-13-11(12)14-4-7/h3-6,9H,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeySXOUZINCHDCYIH-VIFPVBQESA-N
MW281.70 g/mol
LogP1.67
Rot. Bonds4

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

(2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170334179) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
PubChem CID170334179
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name(2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1cc(-c2cnc(Cl)nc2)nn1
InChIInChI=1S/C11H12ClN5O2/c1-6(2)9(10(18)19)17-5-8(15-16-17)7-3-13-11(12)14-4-7/h3-6,9H,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeySXOUZINCHDCYIH-VIFPVBQESA-N
XLogP1.67
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid (CID 170334179) is (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)n1cc(-c2cnc(Cl)nc2)nn1.
What is the InChIKey of (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is SXOUZINCHDCYIH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-6(2)9(10(18)19)17-5-8(15-16-17)7-3-13-11(12)14-4-7/h3-6,9H,1-2H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid?
(2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 281.70 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170334179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).