5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

C19H22N6O2S — CID 11957258

IUPAC5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1
InChIInChI=1S/C19H22N6O2S/c1-11-7-12(2)16(13(3)8-11)22-15(26)10-25-18(20)17(23-24-25)19(27)21-9-14-5-4-6-28-14/h4-8H,9-10,20H2,1-3H3,(H,21,27)(H,22,26)
InChIKeyHLOSOENDGHVMBD-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.42
Rot. Bonds6

About 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 11957258) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID11957258
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1
InChIInChI=1S/C19H22N6O2S/c1-11-7-12(2)16(13(3)8-11)22-15(26)10-25-18(20)17(23-24-25)19(27)21-9-14-5-4-6-28-14/h4-8H,9-10,20H2,1-3H3,(H,21,27)(H,22,26)
InChIKeyHLOSOENDGHVMBD-UHFFFAOYSA-N
XLogP2.42
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-(2-ethylphenyl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]triazole-4-carboxamide
CID 15990803
5-amino-1-benzyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 7385917
2-[methyl(thiophen-2-ylmethylcarbamothioyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 71903136
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
5-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7183450
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-amino-1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 6498277
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
CID 20923677
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
CID 22423731
2-(3,4-dimethylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2675121
1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335059
5-amino-N-[(3-methoxyphenyl)methyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 2134784

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 11957258) is 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1.
What is the InChIKey of 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is HLOSOENDGHVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-11-7-12(2)16(13(3)8-11)22-15(26)10-25-18(20)17(23-24-25)19(27)21-9-14-5-4-6-28-14/h4-8H,9-10,20H2,1-3H3,(H,21,27)(H,22,26).
What are the key properties of 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 11957258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).