3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile

C13H11N5O — CID 131701888

IUPAC3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC(n3nccn3)C2)c1
InChIInChI=1S/C13H11N5O/c14-7-10-2-1-3-11(6-10)13(19)17-8-12(9-17)18-15-4-5-16-18/h1-6,12H,8-9H2
InChIKeySGCAQBFOMUFUBG-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.85
Rot. Bonds2

About 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile

3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile (PubChem CID 131701888) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
PubChem CID131701888
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Name3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC(n3nccn3)C2)c1
InChIInChI=1S/C13H11N5O/c14-7-10-2-1-3-11(6-10)13(19)17-8-12(9-17)18-15-4-5-16-18/h1-6,12H,8-9H2
InChIKeySGCAQBFOMUFUBG-UHFFFAOYSA-N
XLogP0.85
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile
CID 121020949
[3-(4-fluorophenoxy)phenyl]-[3-(triazol-2-yl)azetidin-1-yl]methanone
CID 131701911
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
CID 133138224
3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile
CID 121154246
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 94822438
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095

Frequently Asked Questions

What is the IUPAC name of 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile (CID 131701888) is 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC(n3nccn3)C2)c1.
What is the InChIKey of 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile?
The InChIKey is SGCAQBFOMUFUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c14-7-10-2-1-3-11(6-10)13(19)17-8-12(9-17)18-15-4-5-16-18/h1-6,12H,8-9H2.
What are the key properties of 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile?
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile has a molecular weight of 253.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 131701888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).