1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

C20H21N5O2 — CID 44601549

IUPAC1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccccc3)n2)cc1C
InChIInChI=1S/C20H21N5O2/c1-14-8-9-17(10-15(14)2)23-20(27)19-22-13-25(24-19)12-18(26)21-11-16-6-4-3-5-7-16/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,23,27)
InChIKeyGUAOUDXSPVTQFJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.46
Rot. Bonds6

About 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 44601549) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID44601549
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccccc3)n2)cc1C
InChIInChI=1S/C20H21N5O2/c1-14-8-9-17(10-15(14)2)23-20(27)19-22-13-25(24-19)12-18(26)21-11-16-6-4-3-5-7-16/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,23,27)
InChIKeyGUAOUDXSPVTQFJ-UHFFFAOYSA-N
XLogP2.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (CID 44601549) is 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccccc3)n2)cc1C.
What is the InChIKey of 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is GUAOUDXSPVTQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-8-9-17(10-15(14)2)23-20(27)19-22-13-25(24-19)12-18(26)21-11-16-6-4-3-5-7-16/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,23,27).
What are the key properties of 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 44601549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).