methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate

C8H13N3O3 — CID 124676407

IUPACmethyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate
SMILESCC[C@H](C(=O)OC)n1nncc1CO
InChIInChI=1S/C8H13N3O3/c1-3-7(8(13)14-2)11-6(5-12)4-9-10-11/h4,7,12H,3,5H2,1-2H3/t7-/m1/s1
InChIKeyFLUAVOICFDUJPM-SSDOTTSWSA-N
MW199.21 g/mol
LogP-0.11
Rot. Bonds4

About methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate

methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate (PubChem CID 124676407) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate
PubChem CID124676407
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Namemethyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate
SMILESCC[C@H](C(=O)OC)n1nncc1CO
InChIInChI=1S/C8H13N3O3/c1-3-7(8(13)14-2)11-6(5-12)4-9-10-11/h4,7,12H,3,5H2,1-2H3/t7-/m1/s1
InChIKeyFLUAVOICFDUJPM-SSDOTTSWSA-N
XLogP-0.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate?
The IUPAC name of methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate (CID 124676407) is methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate.
What is the SMILES notation for methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate?
The canonical SMILES for methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate is CC[C@H](C(=O)OC)n1nncc1CO.
What is the InChIKey of methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate?
The InChIKey is FLUAVOICFDUJPM-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-3-7(8(13)14-2)11-6(5-12)4-9-10-11/h4,7,12H,3,5H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate?
methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate has a molecular weight of 199.21 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate is sourced from PubChem (CID 124676407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).