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

C21H21ClFN5O3 — CID 146308557

IUPAC5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)N(C)C)c1
InChIInChI=1S/C21H21ClFN5O3/c1-27(2)21(30)20-25-19(14-7-8-16(22)17(23)10-14)26-28(20)12-18(29)24-11-13-5-4-6-15(9-13)31-3/h4-10H,11-12H2,1-3H3,(H,24,29)
InChIKeyJOOVUIRKXINRSO-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.76
Rot. Bonds7

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

5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 146308557) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
PubChem CID146308557
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)N(C)C)c1
InChIInChI=1S/C21H21ClFN5O3/c1-27(2)21(30)20-25-19(14-7-8-16(22)17(23)10-14)26-28(20)12-18(29)24-11-13-5-4-6-15(9-13)31-3/h4-10H,11-12H2,1-3H3,(H,24,29)
InChIKeyJOOVUIRKXINRSO-UHFFFAOYSA-N
XLogP2.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555508
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-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370622
2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555354
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-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555581
2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555582
2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370313
1-[2-[4-[5-(3-Methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide
CID 90370584
2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370598

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide (CID 146308557) is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is COc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)N(C)C)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is JOOVUIRKXINRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-27(2)21(30)20-25-19(14-7-8-16(22)17(23)10-14)26-28(20)12-18(29)24-11-13-5-4-6-15(9-13)31-3/h4-10H,11-12H2,1-3H3,(H,24,29).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide?
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146308557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).