[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

C22H20ClN5O3 — CID 46669797

IUPAC[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)ccc1Cl
InChIInChI=1S/C22H20ClN5O3/c1-15-13-18(9-10-19(15)23)27(12-6-11-24)20(29)14-31-22(30)21-16(2)25-28(26-21)17-7-4-3-5-8-17/h3-5,7-10,13H,6,12,14H2,1-2H3
InChIKeyKANVIGXGXIIHBN-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.64
Rot. Bonds7

About [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 46669797) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID46669797
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)ccc1Cl
InChIInChI=1S/C22H20ClN5O3/c1-15-13-18(9-10-19(15)23)27(12-6-11-24)20(29)14-31-22(30)21-16(2)25-28(26-21)17-7-4-3-5-8-17/h3-5,7-10,13H,6,12,14H2,1-2H3
InChIKeyKANVIGXGXIIHBN-UHFFFAOYSA-N
XLogP3.64
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate with MolForge

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Related Compounds

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 46665883
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46808672
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 55467507
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172524
2-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethoxy]benzamide
CID 38859069
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 24572278
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 41199181
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 24571166
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42977280
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 24572034

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (CID 46669797) is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is Cc1cc(N(CCC#N)C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)ccc1Cl.
What is the InChIKey of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is KANVIGXGXIIHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-15-13-18(9-10-19(15)23)27(12-6-11-24)20(29)14-31-22(30)21-16(2)25-28(26-21)17-7-4-3-5-8-17/h3-5,7-10,13H,6,12,14H2,1-2H3.
What are the key properties of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 437.89 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 46669797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).