5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide

C20H21ClN6O3 — CID 16798699

IUPAC5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N
InChIInChI=1S/C20H21ClN6O3/c1-11-6-12(2)8-14(7-11)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-9-13(21)4-5-16(15)30-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyRKISJBBZGFAZOP-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.03
Rot. Bonds6

About 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide

5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 16798699) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID16798699
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N
InChIInChI=1S/C20H21ClN6O3/c1-11-6-12(2)8-14(7-11)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-9-13(21)4-5-16(15)30-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyRKISJBBZGFAZOP-UHFFFAOYSA-N
XLogP3.03
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 16798699) is 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N.
What is the InChIKey of 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is RKISJBBZGFAZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-11-6-12(2)8-14(7-11)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-9-13(21)4-5-16(15)30-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 16798699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).