ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate

C26H24N6O4 — CID 166355415

IUPACethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)NC(c3ccccc3)c3ncn[nH]3)c2)c1
InChIInChI=1S/C26H24N6O4/c1-2-36-25(34)19-11-7-12-20(15-19)29-24(33)18-10-6-13-21(14-18)30-26(35)31-22(23-27-16-28-32-23)17-8-4-3-5-9-17/h3-16,22H,2H2,1H3,(H,29,33)(H,27,28,32)(H2,30,31,35)
InChIKeyUWJVEFBHQPGTAH-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.14
Rot. Bonds8

About ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate

ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate (PubChem CID 166355415) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate
PubChem CID166355415
Molecular FormulaC26H24N6O4
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Nameethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)NC(c3ccccc3)c3ncn[nH]3)c2)c1
InChIInChI=1S/C26H24N6O4/c1-2-36-25(34)19-11-7-12-20(15-19)29-24(33)18-10-6-13-21(14-18)30-26(35)31-22(23-27-16-28-32-23)17-8-4-3-5-9-17/h3-16,22H,2H2,1H3,(H,29,33)(H,27,28,32)(H2,30,31,35)
InChIKeyUWJVEFBHQPGTAH-UHFFFAOYSA-N
XLogP4.14
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate
CID 166217683
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide
CID 166355397
ethyl 3-(1-phenylpropylcarbamoylamino)benzoate
CID 3804159
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide
CID 166324579
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea
CID 166217410
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate (CID 166355415) is ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)NC(c3ccccc3)c3ncn[nH]3)c2)c1.
What is the InChIKey of ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate?
The InChIKey is UWJVEFBHQPGTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-2-36-25(34)19-11-7-12-20(15-19)29-24(33)18-10-6-13-21(14-18)30-26(35)31-22(23-27-16-28-32-23)17-8-4-3-5-9-17/h3-16,22H,2H2,1H3,(H,29,33)(H,27,28,32)(H2,30,31,35).
What are the key properties of ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate?
ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate has a molecular weight of 484.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate is sourced from PubChem (CID 166355415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).