3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid

C6H8N4O2 — CID 146452836

IUPAC3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(n2cncn2)C1
InChIInChI=1S/C6H8N4O2/c11-6(12)9-1-5(2-9)10-4-7-3-8-10/h3-5H,1-2H2,(H,11,12)
InChIKeyNFDDEVCXWMIADZ-UHFFFAOYSA-N
MW168.16 g/mol
LogP-0.19
Rot. Bonds1

About 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid

3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid (PubChem CID 146452836) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid
PubChem CID146452836
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(n2cncn2)C1
InChIInChI=1S/C6H8N4O2/c11-6(12)9-1-5(2-9)10-4-7-3-8-10/h3-5H,1-2H2,(H,11,12)
InChIKeyNFDDEVCXWMIADZ-UHFFFAOYSA-N
XLogP-0.19
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one
CID 51108705
4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673516
4-(1,2,4-triazol-1-yl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
CID 86717427
2-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736565
(3R)-N-(1-cyclohexyl-1,2,4-triazol-3-yl)-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124617527
3-(4-iodopyrazol-1-yl)azetidine-1-carboxylic acid
CID 66867994
[(2S)-1-methylsulfonylpiperidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840617
(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761368
3-ethyl-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135145037
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736385
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
[(3R)-1,1-dioxothiolan-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761323

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid (CID 146452836) is 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid is O=C(O)N1CC(n2cncn2)C1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid?
The InChIKey is NFDDEVCXWMIADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c11-6(12)9-1-5(2-9)10-4-7-3-8-10/h3-5H,1-2H2,(H,11,12).
What are the key properties of 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid?
3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid has a molecular weight of 168.16 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid is sourced from PubChem (CID 146452836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).