ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate

C20H22N6O3 — CID 52950144

IUPACethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccc(N(C)C)cc3)n2)c1
InChIInChI=1S/C20H22N6O3/c1-4-29-18(28)14-6-5-7-15(12-14)22-20-23-19(21)26(24-20)17(27)13-8-10-16(11-9-13)25(2)3/h5-12H,4H2,1-3H3,(H3,21,22,23,24)
InChIKeyQHVZRSACWOIYKS-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.54
Rot. Bonds6

About ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate

ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 52950144) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID52950144
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Nameethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccc(N(C)C)cc3)n2)c1
InChIInChI=1S/C20H22N6O3/c1-4-29-18(28)14-6-5-7-15(12-14)22-20-23-19(21)26(24-20)17(27)13-8-10-16(11-9-13)25(2)3/h5-12H,4H2,1-3H3,(H3,21,22,23,24)
InChIKeyQHVZRSACWOIYKS-UHFFFAOYSA-N
XLogP2.54
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate (CID 52950144) is ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccc(N(C)C)cc3)n2)c1.
What is the InChIKey of ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is QHVZRSACWOIYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-4-29-18(28)14-6-5-7-15(12-14)22-20-23-19(21)26(24-20)17(27)13-8-10-16(11-9-13)25(2)3/h5-12H,4H2,1-3H3,(H3,21,22,23,24).
What are the key properties of ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate?
ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 394.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-1-[4-(dimethylamino)benzoyl]-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 52950144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).