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

C20H21ClN6O3 — CID 20853746

IUPAC5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N
InChIInChI=1S/C20H21ClN6O3/c1-30-16-8-7-14(21)11-15(16)24-17(28)12-27-19(22)18(25-26-27)20(29)23-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyYSYLOXVHRXINQQ-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.13
Rot. Bonds8

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

5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 20853746) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID20853746
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N
InChIInChI=1S/C20H21ClN6O3/c1-30-16-8-7-14(21)11-15(16)24-17(28)12-27-19(22)18(25-26-27)20(29)23-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyYSYLOXVHRXINQQ-UHFFFAOYSA-N
XLogP2.13
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20923798
5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 3240122
5-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7183450
5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
CID 18578875
2-(5-chloro-2-methoxyanilino)-N-(2-phenylethyl)acetamide
CID 26417313
5-amino-1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 20853613
5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 18578877
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9413480
5-amino-N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)triazole-4-carboxamide
CID 27245734
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862640
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
5-amino-1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 6498365

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide (CID 20853746) is 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide is COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N.
What is the InChIKey of 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is YSYLOXVHRXINQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-30-16-8-7-14(21)11-15(16)24-17(28)12-27-19(22)18(25-26-27)20(29)23-10-9-13-5-3-2-4-6-13/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-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 20853746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).