N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide

C20H15Cl2N5O3 — CID 166193980

IUPACN-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C#N)C(=O)c2nnn(-c3ccccc3Cl)c2C)cc1Cl
InChIInChI=1S/C20H15Cl2N5O3/c1-11-18(25-26-27(11)16-6-4-3-5-14(16)21)19(28)13(10-23)20(29)24-12-7-8-17(30-2)15(22)9-12/h3-9,13H,1-2H3,(H,24,29)
InChIKeyKGBQCBDKRRNVOH-UHFFFAOYSA-N
MW444.28 g/mol
LogP3.85
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide

N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide (PubChem CID 166193980) has the molecular formula C20H15Cl2N5O3 and a molecular weight of 444.28 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide
PubChem CID166193980
Molecular FormulaC20H15Cl2N5O3
Molecular Weight444.28 g/mol
Exact Mass443.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C#N)C(=O)c2nnn(-c3ccccc3Cl)c2C)cc1Cl
InChIInChI=1S/C20H15Cl2N5O3/c1-11-18(25-26-27(11)16-6-4-3-5-14(16)21)19(28)13(10-23)20(29)24-12-7-8-17(30-2)15(22)9-12/h3-9,13H,1-2H3,(H,24,29)
InChIKeyKGBQCBDKRRNVOH-UHFFFAOYSA-N
XLogP3.85
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-N-(4-methoxy-3-pyridinyl)-5-methyltriazole-4-carboxamide
CID 56825593
N-(3-chlorophenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2141172
N-[3-[(1R)-1-hydroxyethyl]phenyl]-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27261932
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-cyanophenoxy)-2-phenylacetamide
CID 7433371
1-(2-chlorophenyl)-5-methyl-N-(4-sulfamoylphenyl)triazole-4-carboxamide
CID 6493785
5-amino-N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)triazole-4-carboxamide
CID 17015793
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide
CID 47052896
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)-3-oxopropanamide
CID 47052906
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2119692
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide (CID 166193980) is N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide is COc1ccc(NC(=O)C(C#N)C(=O)c2nnn(-c3ccccc3Cl)c2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide?
The InChIKey is KGBQCBDKRRNVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O3/c1-11-18(25-26-27(11)16-6-4-3-5-14(16)21)19(28)13(10-23)20(29)24-12-7-8-17(30-2)15(22)9-12/h3-9,13H,1-2H3,(H,24,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide?
N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide has a molecular weight of 444.28 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-2-cyano-3-oxopropanamide is sourced from PubChem (CID 166193980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).