5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide

C20H22N6O2 — CID 20853654

IUPAC5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1
InChIInChI=1S/C20H22N6O2/c1-14-6-5-9-16(12-14)23-17(27)13-26-19(21)18(24-25-26)20(28)22-11-10-15-7-3-2-4-8-15/h2-9,12H,10-11,13,21H2,1H3,(H,22,28)(H,23,27)
InChIKeyOTFVLXHUVLCDRD-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.78
Rot. Bonds7

About 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide

5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 20853654) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID20853654
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1
InChIInChI=1S/C20H22N6O2/c1-14-6-5-9-16(12-14)23-17(27)13-26-19(21)18(24-25-26)20(28)22-11-10-15-7-3-2-4-8-15/h2-9,12H,10-11,13,21H2,1H3,(H,22,28)(H,23,27)
InChIKeyOTFVLXHUVLCDRD-UHFFFAOYSA-N
XLogP1.78
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-(2-anilino-2-oxoethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853607
5-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7183450
5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7180002
5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 3240122
5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20923798
5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 46252907
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
CID 22423731
5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853746
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide (CID 20853654) is 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide is Cc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1.
What is the InChIKey of 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is OTFVLXHUVLCDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14-6-5-9-16(12-14)23-17(27)13-26-19(21)18(24-25-26)20(28)22-11-10-15-7-3-2-4-8-15/h2-9,12H,10-11,13,21H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 1.78, 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-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 20853654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).