methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate

C12H14ClN5O2 — CID 170581411

IUPACmethyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)n1cc(-c2cnc(Cl)nc2)nn1
InChIInChI=1S/C12H14ClN5O2/c1-7(2)10(11(19)20-3)18-6-9(16-17-18)8-4-14-12(13)15-5-8/h4-7,10H,1-3H3/t10-/m0/s1
InChIKeyVAHWGSOEXCLORW-JTQLQIEISA-N
MW295.73 g/mol
LogP1.76
Rot. Bonds4

About methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate

methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate (PubChem CID 170581411) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate
PubChem CID170581411
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Namemethyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)n1cc(-c2cnc(Cl)nc2)nn1
InChIInChI=1S/C12H14ClN5O2/c1-7(2)10(11(19)20-3)18-6-9(16-17-18)8-4-14-12(13)15-5-8/h4-7,10H,1-3H3/t10-/m0/s1
InChIKeyVAHWGSOEXCLORW-JTQLQIEISA-N
XLogP1.76
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate (CID 170581411) is methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)n1cc(-c2cnc(Cl)nc2)nn1.
What is the InChIKey of methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate?
The InChIKey is VAHWGSOEXCLORW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-7(2)10(11(19)20-3)18-6-9(16-17-18)8-4-14-12(13)15-5-8/h4-7,10H,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate?
methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate has a molecular weight of 295.73 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(2-chloropyrimidin-5-yl)triazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 170581411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).