1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide

C21H22ClN5O2 — CID 53335059

IUPAC1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Cl)cc3)c2C)c(C)c1
InChIInChI=1S/C21H22ClN5O2/c1-12-9-13(2)19(14(3)10-12)24-21(29)20-15(4)27(26-25-20)11-18(28)23-17-7-5-16(22)6-8-17/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyQQBFDCXBFWRIOG-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.06
Rot. Bonds5

About 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide

1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide (PubChem CID 53335059) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
PubChem CID53335059
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Cl)cc3)c2C)c(C)c1
InChIInChI=1S/C21H22ClN5O2/c1-12-9-13(2)19(14(3)10-12)24-21(29)20-15(4)27(26-25-20)11-18(28)23-17-7-5-16(22)6-8-17/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyQQBFDCXBFWRIOG-UHFFFAOYSA-N
XLogP4.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide (CID 53335059) is 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide is Cc1cc(C)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Cl)cc3)c2C)c(C)c1.
What is the InChIKey of 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide?
The InChIKey is QQBFDCXBFWRIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-12-9-13(2)19(14(3)10-12)24-21(29)20-15(4)27(26-25-20)11-18(28)23-17-7-5-16(22)6-8-17/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide?
1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 53335059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).