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

C22H25ClN6O5 — CID 15990801

IUPAC5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2nnn(CC(=O)Nc3cc(Cl)ccc3OC)c2N)c1
InChIInChI=1S/C22H25ClN6O5/c1-4-33-14-7-9-18(34-5-2)16(11-14)26-22(31)20-21(24)29(28-27-20)12-19(30)25-15-10-13(23)6-8-17(15)32-3/h6-11H,4-5,12,24H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyBEGVAOHKNMEUCE-UHFFFAOYSA-N
MW488.93 g/mol
LogP3.21
Rot. Bonds10

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

5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide (PubChem CID 15990801) has the molecular formula C22H25ClN6O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide
PubChem CID15990801
Molecular FormulaC22H25ClN6O5
Molecular Weight488.93 g/mol
Exact Mass488.16
IUPAC Name5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2nnn(CC(=O)Nc3cc(Cl)ccc3OC)c2N)c1
InChIInChI=1S/C22H25ClN6O5/c1-4-33-14-7-9-18(34-5-2)16(11-14)26-22(31)20-21(24)29(28-27-20)12-19(30)25-15-10-13(23)6-8-17(15)32-3/h6-11H,4-5,12,24H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyBEGVAOHKNMEUCE-UHFFFAOYSA-N
XLogP3.21
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide (CID 15990801) is 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide is CCOc1ccc(OCC)c(NC(=O)c2nnn(CC(=O)Nc3cc(Cl)ccc3OC)c2N)c1.
What is the InChIKey of 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide?
The InChIKey is BEGVAOHKNMEUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O5/c1-4-33-14-7-9-18(34-5-2)16(11-14)26-22(31)20-21(24)29(28-27-20)12-19(30)25-15-10-13(23)6-8-17(15)32-3/h6-11H,4-5,12,24H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide?
5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide has a molecular weight of 488.93 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2,5-diethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 15990801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).