propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate

C13H22N4O4 — CID 82202921

IUPACpropan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate
SMILESCCC(C(=O)OC(C)C)n1nnc(C(=O)OC(C)C)c1N
InChIInChI=1S/C13H22N4O4/c1-6-9(12(18)20-7(2)3)17-11(14)10(15-16-17)13(19)21-8(4)5/h7-9H,6,14H2,1-5H3
InChIKeyFAFAKHFZJWEMTM-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.33
Rot. Bonds6

About propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate

propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate (PubChem CID 82202921) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate
PubChem CID82202921
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Namepropan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate
SMILESCCC(C(=O)OC(C)C)n1nnc(C(=O)OC(C)C)c1N
InChIInChI=1S/C13H22N4O4/c1-6-9(12(18)20-7(2)3)17-11(14)10(15-16-17)13(19)21-8(4)5/h7-9H,6,14H2,1-5H3
InChIKeyFAFAKHFZJWEMTM-UHFFFAOYSA-N
XLogP1.33
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate (CID 82202921) is propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate is CCC(C(=O)OC(C)C)n1nnc(C(=O)OC(C)C)c1N.
What is the InChIKey of propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate?
The InChIKey is FAFAKHFZJWEMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-6-9(12(18)20-7(2)3)17-11(14)10(15-16-17)13(19)21-8(4)5/h7-9H,6,14H2,1-5H3.
What are the key properties of propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate?
propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 82202921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).