ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate

C20H20N4O3 — CID 98708325

IUPACethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(C)C(=O)c1cn(-c2cccc(C)c2)nn1
InChIInChI=1S/C20H20N4O3/c1-4-27-20(26)16-10-5-6-11-18(16)23(3)19(25)17-13-24(22-21-17)15-9-7-8-14(2)12-15/h5-13H,4H2,1-3H3
InChIKeyFGPCDZVNGOHKBC-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate

ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate (PubChem CID 98708325) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate
PubChem CID98708325
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nameethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(C)C(=O)c1cn(-c2cccc(C)c2)nn1
InChIInChI=1S/C20H20N4O3/c1-4-27-20(26)16-10-5-6-11-18(16)23(3)19(25)17-13-24(22-21-17)15-9-7-8-14(2)12-15/h5-13H,4H2,1-3H3
InChIKeyFGPCDZVNGOHKBC-UHFFFAOYSA-N
XLogP3.03
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate (CID 98708325) is ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1N(C)C(=O)c1cn(-c2cccc(C)c2)nn1.
What is the InChIKey of ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate?
The InChIKey is FGPCDZVNGOHKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-4-27-20(26)16-10-5-6-11-18(16)23(3)19(25)17-13-24(22-21-17)15-9-7-8-14(2)12-15/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate?
ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 98708325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).