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

C10H15N3O3 — CID 62875346

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid
SMILESO=C(O)COCc1nnc2n1CCCCC2
InChIInChI=1S/C10H15N3O3/c14-10(15)7-16-6-9-12-11-8-4-2-1-3-5-13(8)9/h1-7H2,(H,14,15)
InChIKeyCPHGFGAQRJWXGS-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.61
Rot. Bonds4

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

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid (PubChem CID 62875346) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid
PubChem CID62875346
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid
SMILESO=C(O)COCc1nnc2n1CCCCC2
InChIInChI=1S/C10H15N3O3/c14-10(15)7-16-6-9-12-11-8-4-2-1-3-5-13(8)9/h1-7H2,(H,14,15)
InChIKeyCPHGFGAQRJWXGS-UHFFFAOYSA-N
XLogP0.61
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid with MolForge

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Related Compounds

(2R)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)propanoic acid
CID 107076457
5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pentanoic acid
CID 81057903
2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 107078231
3-(chloromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 66489687
[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxymethyl)cyclohexyl]methanamine
CID 107078207
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate
CID 107078609
3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107077960
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 107078225
N-methoxy-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
CID 82654891
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 5-aminopyridine-2-carboxylate
CID 107078632

Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid (CID 62875346) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid is O=C(O)COCc1nnc2n1CCCCC2.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid?
The InChIKey is CPHGFGAQRJWXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c14-10(15)7-16-6-9-12-11-8-4-2-1-3-5-13(8)9/h1-7H2,(H,14,15).
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid has a molecular weight of 225.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid is sourced from PubChem (CID 62875346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).