(2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide

C17H11Cl2N5O2 — CID 98473560

IUPAC(2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide
SMILESCn1nnc2cc(C(=O)[C@H](C#N)C(=O)Nc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C17H11Cl2N5O2/c1-24-15-5-2-9(6-14(15)22-23-24)16(25)11(8-20)17(26)21-13-4-3-10(18)7-12(13)19/h2-7,11H,1H3,(H,21,26)/t11-/m0/s1
InChIKeyKHSHYFOFTBHHGL-NSHDSACASA-N
MW388.21 g/mol
LogP3.24
Rot. Bonds4

About (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide

(2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide (PubChem CID 98473560) has the molecular formula C17H11Cl2N5O2 and a molecular weight of 388.21 g/mol. Its IUPAC name is (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide
PubChem CID98473560
Molecular FormulaC17H11Cl2N5O2
Molecular Weight388.21 g/mol
Exact Mass387.03
IUPAC Name(2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide
SMILESCn1nnc2cc(C(=O)[C@H](C#N)C(=O)Nc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C17H11Cl2N5O2/c1-24-15-5-2-9(6-14(15)22-23-24)16(25)11(8-20)17(26)21-13-4-3-10(18)7-12(13)19/h2-7,11H,1H3,(H,21,26)/t11-/m0/s1
InChIKeyKHSHYFOFTBHHGL-NSHDSACASA-N
XLogP3.24
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one
CID 112713248
N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051524
N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15181275
N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051638
N-[2-(4-chloroanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296374
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
N-(4-chloro-2-methylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051587
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 53093322
(2S)-N-(2,4-dichlorophenyl)-2-methylpentanamide
CID 884870
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 51086465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide (CID 98473560) is (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide is Cn1nnc2cc(C(=O)[C@H](C#N)C(=O)Nc3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide?
The InChIKey is KHSHYFOFTBHHGL-NSHDSACASA-N. The full InChI is InChI=1S/C17H11Cl2N5O2/c1-24-15-5-2-9(6-14(15)22-23-24)16(25)11(8-20)17(26)21-13-4-3-10(18)7-12(13)19/h2-7,11H,1H3,(H,21,26)/t11-/m0/s1.
What are the key properties of (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide?
(2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide has a molecular weight of 388.21 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide is sourced from PubChem (CID 98473560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).