ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate

C21H23N5O2 — CID 112958536

IUPACethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(NCCCc2ccccc2)n1
InChIInChI=1S/C21H23N5O2/c1-2-28-20(27)17-12-6-7-13-18(17)24-21-25-19(15-23-26-21)22-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,15H,2,8,11,14H2,1H3,(H2,22,24,25,26)
InChIKeyFFGVRVKCYZRKMF-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.84
Rot. Bonds9

About ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate

ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112958536) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112958536
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Nameethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(NCCCc2ccccc2)n1
InChIInChI=1S/C21H23N5O2/c1-2-28-20(27)17-12-6-7-13-18(17)24-21-25-19(15-23-26-21)22-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,15H,2,8,11,14H2,1H3,(H2,22,24,25,26)
InChIKeyFFGVRVKCYZRKMF-UHFFFAOYSA-N
XLogP3.84
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
ethyl 2-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938878
ethyl 2-[[5-(1-phenylethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112949030
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964819
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112969349
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112958536) is ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nncc(NCCCc2ccccc2)n1.
What is the InChIKey of ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is FFGVRVKCYZRKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-28-20(27)17-12-6-7-13-18(17)24-21-25-19(15-23-26-21)22-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,15H,2,8,11,14H2,1H3,(H2,22,24,25,26).
What are the key properties of ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 377.45 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112958536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).