1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid

C10H13N5O3 — CID 79327249

IUPAC1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cn(C3CNC3)nn2)C1
InChIInChI=1S/C10H13N5O3/c16-9(14-3-6(4-14)10(17)18)8-5-15(13-12-8)7-1-11-2-7/h5-7,11H,1-4H2,(H,17,18)
InChIKeyLRGQGJRGSZIUSZ-UHFFFAOYSA-N
MW251.25 g/mol
LogP-1.42
Rot. Bonds3

About 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid

1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid (PubChem CID 79327249) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid
PubChem CID79327249
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cn(C3CNC3)nn2)C1
InChIInChI=1S/C10H13N5O3/c16-9(14-3-6(4-14)10(17)18)8-5-15(13-12-8)7-1-11-2-7/h5-7,11H,1-4H2,(H,17,18)
InChIKeyLRGQGJRGSZIUSZ-UHFFFAOYSA-N
XLogP-1.42
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(azetidin-3-yl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 79316304
(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 81126368
1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid
CID 79311734
2-[1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 79612748
1-[1-(azetidin-3-yl)triazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 79319457
[1-(azetidin-3-yl)triazol-4-yl]-(4-methoxypiperidin-1-yl)methanone
CID 79316756
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(azetidin-3-yl)triazol-4-yl]methanone
CID 79318684
[1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 79316530
[1-(azetidin-3-yl)triazol-4-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114797472
[1-(azetidin-3-yl)triazol-4-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79316632
7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79316337
[1-(azetidin-3-yl)triazol-4-yl]-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219846

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid (CID 79327249) is 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)c2cn(C3CNC3)nn2)C1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid?
The InChIKey is LRGQGJRGSZIUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c16-9(14-3-6(4-14)10(17)18)8-5-15(13-12-8)7-1-11-2-7/h5-7,11H,1-4H2,(H,17,18).
What are the key properties of 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid?
1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of -1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 79327249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).