(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone

C16H17BrN4O2 — CID 121189954

IUPAC(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC(n3cc(C4CC4)nn3)C2)c1
InChIInChI=1S/C16H17BrN4O2/c1-23-12-4-5-14(17)13(6-12)16(22)20-7-11(8-20)21-9-15(18-19-21)10-2-3-10/h4-6,9-11H,2-3,7-8H2,1H3
InChIKeyBARMGNRHNHQFQK-UHFFFAOYSA-N
MW377.24 g/mol
LogP2.62
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone (PubChem CID 121189954) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
PubChem CID121189954
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC(n3cc(C4CC4)nn3)C2)c1
InChIInChI=1S/C16H17BrN4O2/c1-23-12-4-5-14(17)13(6-12)16(22)20-7-11(8-20)21-9-15(18-19-21)10-2-3-10/h4-6,9-11H,2-3,7-8H2,1H3
InChIKeyBARMGNRHNHQFQK-UHFFFAOYSA-N
XLogP2.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190470
(2-bromophenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
CID 121190090
[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 121189969
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
1-[1-(2-bromo-5-methoxybenzoyl)azetidin-3-yl]pyrrolidine-2,5-dione
CID 91625264
3-(4-cyclopropyltriazol-1-yl)-N-(3,5-dimethoxyphenyl)azetidine-1-carboxamide
CID 121190251
[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 121190064
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
3-(4-cyclopropyltriazol-1-yl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 121190717
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 121190416
3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one
CID 121190140
[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 121189861

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone (CID 121189954) is (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CC(n3cc(C4CC4)nn3)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone?
The InChIKey is BARMGNRHNHQFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-23-12-4-5-14(17)13(6-12)16(22)20-7-11(8-20)21-9-15(18-19-21)10-2-3-10/h4-6,9-11H,2-3,7-8H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone has a molecular weight of 377.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 121189954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).