(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone

C14H15ClN4O — CID 138993897

IUPAC(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
SMILESCc1nc(C)n(C2CN(C(=O)c3cccc(Cl)c3)C2)n1
InChIInChI=1S/C14H15ClN4O/c1-9-16-10(2)19(17-9)13-7-18(8-13)14(20)11-4-3-5-12(15)6-11/h3-6,13H,7-8H2,1-2H3
InChIKeyJFLWQKIOYPSEHR-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.25
Rot. Bonds2

About (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone

(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone (PubChem CID 138993897) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
PubChem CID138993897
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
SMILESCc1nc(C)n(C2CN(C(=O)c3cccc(Cl)c3)C2)n1
InChIInChI=1S/C14H15ClN4O/c1-9-16-10(2)19(17-9)13-7-18(8-13)14(20)11-4-3-5-12(15)6-11/h3-6,13H,7-8H2,1-2H3
InChIKeyJFLWQKIOYPSEHR-UHFFFAOYSA-N
XLogP2.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide
CID 138993894
3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-N-methylbenzamide
CID 95777623
2,3-dihydro-1H-inden-4-yl-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 128524883
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 126798112
1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579152
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138994057
(3-chlorophenyl)-[(3R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 95108267
[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 146084265
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3-chlorophenyl)methanone
CID 102937738
(3-chlorophenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133328030

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone (CID 138993897) is (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone is Cc1nc(C)n(C2CN(C(=O)c3cccc(Cl)c3)C2)n1.
What is the InChIKey of (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone?
The InChIKey is JFLWQKIOYPSEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-9-16-10(2)19(17-9)13-7-18(8-13)14(20)11-4-3-5-12(15)6-11/h3-6,13H,7-8H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone?
(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone has a molecular weight of 290.75 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 138993897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).