3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid

C7H10N4O4 — CID 82209045

IUPAC3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid
SMILESCOC(=O)c1nnn(CCC(=O)O)c1N
InChIInChI=1S/C7H10N4O4/c1-15-7(14)5-6(8)11(10-9-5)3-2-4(12)13/h2-3,8H2,1H3,(H,12,13)
InChIKeyITCVYOPOUXPXBB-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.88
Rot. Bonds4

About 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid

3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid (PubChem CID 82209045) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid
PubChem CID82209045
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid
SMILESCOC(=O)c1nnn(CCC(=O)O)c1N
InChIInChI=1S/C7H10N4O4/c1-15-7(14)5-6(8)11(10-9-5)3-2-4(12)13/h2-3,8H2,1H3,(H,12,13)
InChIKeyITCVYOPOUXPXBB-UHFFFAOYSA-N
XLogP-0.88
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid?
The IUPAC name of 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid (CID 82209045) is 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid?
The canonical SMILES for 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid is COC(=O)c1nnn(CCC(=O)O)c1N.
What is the InChIKey of 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid?
The InChIKey is ITCVYOPOUXPXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-15-7(14)5-6(8)11(10-9-5)3-2-4(12)13/h2-3,8H2,1H3,(H,12,13).
What are the key properties of 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid?
3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid has a molecular weight of 214.18 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid is sourced from PubChem (CID 82209045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).