[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone

C22H20Cl2N4O4 — CID 13255895

IUPAC[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(Cl)ccc2-n2nc(C(=O)N3CCOCC3)nc2CCl)cc1
InChIInChI=1S/C22H20Cl2N4O4/c1-31-16-5-2-14(3-6-16)20(29)17-12-15(24)4-7-18(17)28-19(13-23)25-21(26-28)22(30)27-8-10-32-11-9-27/h2-7,12H,8-11,13H2,1H3
InChIKeyFWHRUGSEKDUTDT-UHFFFAOYSA-N
MW475.33 g/mol
LogP3.37
Rot. Bonds6

About [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone

[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone (PubChem CID 13255895) has the molecular formula C22H20Cl2N4O4 and a molecular weight of 475.33 g/mol. Its IUPAC name is [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone
PubChem CID13255895
Molecular FormulaC22H20Cl2N4O4
Molecular Weight475.33 g/mol
Exact Mass474.09
IUPAC Name[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(Cl)ccc2-n2nc(C(=O)N3CCOCC3)nc2CCl)cc1
InChIInChI=1S/C22H20Cl2N4O4/c1-31-16-5-2-14(3-6-16)20(29)17-12-15(24)4-7-18(17)28-19(13-23)25-21(26-28)22(30)27-8-10-32-11-9-27/h2-7,12H,8-11,13H2,1H3
InChIKeyFWHRUGSEKDUTDT-UHFFFAOYSA-N
XLogP3.37
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-morpholin-4-ylmethanone
CID 50745622
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 6455653
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]-morpholin-4-ylmethanone
CID 11742058
(2-methoxy-1,3-benzothiazol-6-yl)-morpholin-4-ylmethanone
CID 177077642
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 110336268
[5-(5-chloro-2-hydroxybenzoyl)-2-morpholin-4-ylphenyl]-phenylmethanone
CID 132537191
[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 53125669
(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone
CID 4073094
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone (CID 13255895) is [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc(Cl)ccc2-n2nc(C(=O)N3CCOCC3)nc2CCl)cc1.
What is the InChIKey of [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone?
The InChIKey is FWHRUGSEKDUTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4/c1-31-16-5-2-14(3-6-16)20(29)17-12-15(24)4-7-18(17)28-19(13-23)25-21(26-28)22(30)27-8-10-32-11-9-27/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone?
[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone has a molecular weight of 475.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 13255895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).