3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid

C10H15N3O2 — CID 62874676

IUPAC3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid
SMILESO=C(O)CCc1nnc2n1CCCCC2
InChIInChI=1S/C10H15N3O2/c14-10(15)6-5-9-12-11-8-4-2-1-3-7-13(8)9/h1-7H2,(H,14,15)
InChIKeyUDDPHFARPBPQDR-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.02
Rot. Bonds3

About 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid (PubChem CID 62874676) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid
PubChem CID62874676
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid
SMILESO=C(O)CCc1nnc2n1CCCCC2
InChIInChI=1S/C10H15N3O2/c14-10(15)6-5-9-12-11-8-4-2-1-3-7-13(8)9/h1-7H2,(H,14,15)
InChIKeyUDDPHFARPBPQDR-UHFFFAOYSA-N
XLogP1.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid?
The IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid (CID 62874676) is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid?
The canonical SMILES for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid is O=C(O)CCc1nnc2n1CCCCC2.
What is the InChIKey of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid?
The InChIKey is UDDPHFARPBPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c14-10(15)6-5-9-12-11-8-4-2-1-3-7-13(8)9/h1-7H2,(H,14,15).
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid?
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid has a molecular weight of 209.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid is sourced from PubChem (CID 62874676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).