3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide

C18H23N5O2 — CID 138993894

IUPAC3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C(=O)N2CC(n3nc(C)nc3C)C2)c1
InChIInChI=1S/C18H23N5O2/c1-4-8-19-17(24)14-6-5-7-15(9-14)18(25)22-10-16(11-22)23-13(3)20-12(2)21-23/h5-7,9,16H,4,8,10-11H2,1-3H3,(H,19,24)
InChIKeyOKHQUNYCZXMUJX-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.73
Rot. Bonds5

About 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide

3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide (PubChem CID 138993894) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide
PubChem CID138993894
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C(=O)N2CC(n3nc(C)nc3C)C2)c1
InChIInChI=1S/C18H23N5O2/c1-4-8-19-17(24)14-6-5-7-15(9-14)18(25)22-10-16(11-22)23-13(3)20-12(2)21-23/h5-7,9,16H,4,8,10-11H2,1-3H3,(H,19,24)
InChIKeyOKHQUNYCZXMUJX-UHFFFAOYSA-N
XLogP1.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138993897
3-(4-acetylpiperazine-1-carbonyl)-N-propylbenzamide
CID 109050297
3-(4-methylpiperidine-1-carbonyl)-N-propylbenzamide
CID 109050285
3-(4-methylpiperazine-1-carbonyl)-N-propylbenzamide
CID 109050294
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propylbenzamide
CID 120996709
3-(morpholine-4-carbonyl)-N-propylbenzamide
CID 109050289
3-(3-aminopiperidine-1-carbonyl)-N-propylbenzamide
CID 119377560
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-propylbenzamide;hydrochloride
CID 119483619
2-[1-[3-(propylcarbamoyl)benzoyl]piperidin-4-yl]acetic acid
CID 119177928
3-[3-(2-ethylbenzimidazol-1-yl)piperidine-1-carbonyl]-N-propylbenzamide
CID 139007519
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138994057
2,3-dihydro-1H-inden-4-yl-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 128524883

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide?
The IUPAC name of 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide (CID 138993894) is 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide.
What is the SMILES notation for 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide?
The canonical SMILES for 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C(=O)N2CC(n3nc(C)nc3C)C2)c1.
What is the InChIKey of 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide?
The InChIKey is OKHQUNYCZXMUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-4-8-19-17(24)14-6-5-7-15(9-14)18(25)22-10-16(11-22)23-13(3)20-12(2)21-23/h5-7,9,16H,4,8,10-11H2,1-3H3,(H,19,24).
What are the key properties of 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide?
3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide has a molecular weight of 341.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide is sourced from PubChem (CID 138993894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).