1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid

C12H17N5O3 — CID 79311734

IUPAC1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cn(C3CCNCC3)nn2)C1
InChIInChI=1S/C12H17N5O3/c18-11(16-5-8(6-16)12(19)20)10-7-17(15-14-10)9-1-3-13-4-2-9/h7-9,13H,1-6H2,(H,19,20)
InChIKeyDGSMBYXJNBIONC-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.64
Rot. Bonds3

About 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid

1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid (PubChem CID 79311734) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid
PubChem CID79311734
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cn(C3CCNCC3)nn2)C1
InChIInChI=1S/C12H17N5O3/c18-11(16-5-8(6-16)12(19)20)10-7-17(15-14-10)9-1-3-13-4-2-9/h7-9,13H,1-6H2,(H,19,20)
InChIKeyDGSMBYXJNBIONC-UHFFFAOYSA-N
XLogP-0.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid
CID 79327249
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
(4-phenylpiperidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119703030
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 115965181
[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 124693146
4-azatricyclo[4.3.1.13,8]undecan-4-yl-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119747100
[4-(4-chlorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119843532
[3-(diethylamino)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119843240
(2-methylthiomorpholin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119774179
(3-ethyl-4-phenylpiperidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119817651
[4-(4-chlorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119843531

Frequently Asked Questions

What is the IUPAC name of 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid (CID 79311734) is 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)c2cn(C3CCNCC3)nn2)C1.
What is the InChIKey of 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid?
The InChIKey is DGSMBYXJNBIONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c18-11(16-5-8(6-16)12(19)20)10-7-17(15-14-10)9-1-3-13-4-2-9/h7-9,13H,1-6H2,(H,19,20).
What are the key properties of 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid?
1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 79311734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).