5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide

C22H23ClFN5O4 — CID 146308558

IUPAC5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCOCCNC(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C22H23ClFN5O4/c1-32-9-8-25-22(31)21-27-20(15-6-7-17(23)18(24)11-15)28-29(21)13-19(30)26-12-14-4-3-5-16(10-14)33-2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyQRDARZAMJDNDDN-UHFFFAOYSA-N
MW475.91 g/mol
LogP2.44
Rot. Bonds10

About 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide

5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 146308558) has the molecular formula C22H23ClFN5O4 and a molecular weight of 475.91 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
PubChem CID146308558
Molecular FormulaC22H23ClFN5O4
Molecular Weight475.91 g/mol
Exact Mass475.14
IUPAC Name5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCOCCNC(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C22H23ClFN5O4/c1-32-9-8-25-22(31)21-27-20(15-6-7-17(23)18(24)11-15)28-29(21)13-19(30)26-12-14-4-3-5-16(10-14)33-2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyQRDARZAMJDNDDN-UHFFFAOYSA-N
XLogP2.44
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555580
2-[3-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581170
2-[3-[3-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581171
2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555355
2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555357
2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555507
2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581169
2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370355
2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370357
2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370539
N-(2-{[(4-chloro-3-methylphenoxy)acetyl]amino}ethyl)-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084299
2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 58012225

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide (CID 146308558) is 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide is COCCNC(=O)c1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is QRDARZAMJDNDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4/c1-32-9-8-25-22(31)21-27-20(15-6-7-17(23)18(24)11-15)28-29(21)13-19(30)26-12-14-4-3-5-16(10-14)33-2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 475.91 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146308558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).