5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide

C20H21ClN6O2 — CID 20923798

IUPAC5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N
InChIInChI=1S/C20H21ClN6O2/c1-13-7-8-15(21)11-16(13)24-17(28)12-27-19(22)18(25-26-27)20(29)23-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyJELPFPFVJTZWNZ-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.43
Rot. Bonds7

About 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide

5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 20923798) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID20923798
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N
InChIInChI=1S/C20H21ClN6O2/c1-13-7-8-15(21)11-16(13)24-17(28)12-27-19(22)18(25-26-27)20(29)23-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyJELPFPFVJTZWNZ-UHFFFAOYSA-N
XLogP2.43
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853746
5-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7183450
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853607
5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853654
5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7180002
N'-(5-chloro-2-methylphenyl)-N-(2-phenylethyl)oxamide
CID 2876297
5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923758
5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 3240122
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335370
5-amino-N-[(3-methoxyphenyl)methyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 2134784
5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 20853707

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide (CID 20923798) is 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N.
What is the InChIKey of 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is JELPFPFVJTZWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-13-7-8-15(21)11-16(13)24-17(28)12-27-19(22)18(25-26-27)20(29)23-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12,22H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 20923798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).