(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone

C21H21BrN4O3 — CID 3860035

IUPAC(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone
SMILESCc1c(Br)cccc1C(=O)N1CCOC(COc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C21H21BrN4O3/c1-15-19(3-2-4-20(15)22)21(27)25-9-10-28-18(11-25)12-29-17-7-5-16(6-8-17)26-14-23-13-24-26/h2-8,13-14,18H,9-12H2,1H3
InChIKeyVIEKSSVSCDGROI-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.26
Rot. Bonds5

About (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone

(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone (PubChem CID 3860035) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone
PubChem CID3860035
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone
SMILESCc1c(Br)cccc1C(=O)N1CCOC(COc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C21H21BrN4O3/c1-15-19(3-2-4-20(15)22)21(27)25-9-10-28-18(11-25)12-29-17-7-5-16(6-8-17)26-14-23-13-24-26/h2-8,13-14,18H,9-12H2,1H3
InChIKeyVIEKSSVSCDGROI-UHFFFAOYSA-N
XLogP3.26
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone with MolForge

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Related Compounds

3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 3803792
1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 3823221
2-[4-(3-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66434767
1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3807377
(6-bromo-2-pyridinyl)-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 46100358
3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one
CID 74224102
methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3846581
(2-fluoro-3-pyridinyl)-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]methanone
CID 5016333
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide
CID 3672617
1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3311022
[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 46041087
methyl 5-[[4-(2-bromo-5-methoxybenzoyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3788053

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone (CID 3860035) is (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone is Cc1c(Br)cccc1C(=O)N1CCOC(COc2ccc(-n3cncn3)cc2)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone?
The InChIKey is VIEKSSVSCDGROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-15-19(3-2-4-20(15)22)21(27)25-9-10-28-18(11-25)12-29-17-7-5-16(6-8-17)26-14-23-13-24-26/h2-8,13-14,18H,9-12H2,1H3.
What are the key properties of (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone?
(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone has a molecular weight of 457.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 3860035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).