methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate

C9H13N3O3 — CID 91480175

IUPACmethyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C2CCCCO2)n1
InChIInChI=1S/C9H13N3O3/c1-14-9(13)8-10-7(11-12-8)6-4-2-3-5-15-6/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyUBFDWXVSMHQCJK-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.83
Rot. Bonds2

About methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate

methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 91480175) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID91480175
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C2CCCCO2)n1
InChIInChI=1S/C9H13N3O3/c1-14-9(13)8-10-7(11-12-8)6-4-2-3-5-15-6/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyUBFDWXVSMHQCJK-UHFFFAOYSA-N
XLogP0.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate (CID 91480175) is methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate is COC(=O)c1n[nH]c(C2CCCCO2)n1.
What is the InChIKey of methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is UBFDWXVSMHQCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-14-9(13)8-10-7(11-12-8)6-4-2-3-5-15-6/h6H,2-5H2,1H3,(H,10,11,12).
What are the key properties of methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(oxan-2-yl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 91480175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).