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

C11H17N3O2 — CID 62874843

IUPAC4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
SMILESO=C(O)CCCc1nnc2n1CCCCC2
InChIInChI=1S/C11H17N3O2/c15-11(16)7-4-6-10-13-12-9-5-2-1-3-8-14(9)10/h1-8H2,(H,15,16)
InChIKeyMRXUSJDOJWIEIM-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.41
Rot. Bonds4

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

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid (PubChem CID 62874843) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
PubChem CID62874843
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
SMILESO=C(O)CCCc1nnc2n1CCCCC2
InChIInChI=1S/C11H17N3O2/c15-11(16)7-4-6-10-13-12-9-5-2-1-3-8-14(9)10/h1-8H2,(H,15,16)
InChIKeyMRXUSJDOJWIEIM-UHFFFAOYSA-N
XLogP1.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid (CID 62874843) is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid is O=C(O)CCCc1nnc2n1CCCCC2.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid?
The InChIKey is MRXUSJDOJWIEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c15-11(16)7-4-6-10-13-12-9-5-2-1-3-8-14(9)10/h1-8H2,(H,15,16).
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid?
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid is sourced from PubChem (CID 62874843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).