methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate

C8H12N4O3 — CID 103107579

IUPACmethyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
SMILESCNC(=O)CCn1cc(C(=O)OC)nn1
InChIInChI=1S/C8H12N4O3/c1-9-7(13)3-4-12-5-6(10-11-12)8(14)15-2/h5H,3-4H2,1-2H3,(H,9,13)
InChIKeyKNLWKMGXAQMEDA-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.80
Rot. Bonds4

About methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate

methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate (PubChem CID 103107579) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
PubChem CID103107579
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Namemethyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
SMILESCNC(=O)CCn1cc(C(=O)OC)nn1
InChIInChI=1S/C8H12N4O3/c1-9-7(13)3-4-12-5-6(10-11-12)8(14)15-2/h5H,3-4H2,1-2H3,(H,9,13)
InChIKeyKNLWKMGXAQMEDA-UHFFFAOYSA-N
XLogP-0.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate (CID 103107579) is methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate is CNC(=O)CCn1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate?
The InChIKey is KNLWKMGXAQMEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-9-7(13)3-4-12-5-6(10-11-12)8(14)15-2/h5H,3-4H2,1-2H3,(H,9,13).
What are the key properties of methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate?
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate has a molecular weight of 212.21 g/mol, XLogP of -0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate is sourced from PubChem (CID 103107579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).