methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate

C14H15N5O2 — CID 112939821

IUPACmethyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESC=CCNc1nncc(Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C14H15N5O2/c1-3-8-15-14-18-12(9-16-19-14)17-11-7-5-4-6-10(11)13(20)21-2/h3-7,9H,1,8H2,2H3,(H2,15,17,18,19)
InChIKeyPGYKGBHLWKZEJJ-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.00
Rot. Bonds6

About methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate

methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112939821) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112939821
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Namemethyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESC=CCNc1nncc(Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C14H15N5O2/c1-3-8-15-14-18-12(9-16-19-14)17-11-7-5-4-6-10(11)13(20)21-2/h3-7,9H,1,8H2,2H3,(H2,15,17,18,19)
InChIKeyPGYKGBHLWKZEJJ-UHFFFAOYSA-N
XLogP2.00
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112948823
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956273
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
methyl 2-[[3-(3,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963601
methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112944658
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963430
methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964582
methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968619
methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968274
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112939821) is methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate is C=CCNc1nncc(Nc2ccccc2C(=O)OC)n1.
What is the InChIKey of methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is PGYKGBHLWKZEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-3-8-15-14-18-12(9-16-19-14)17-11-7-5-4-6-10(11)13(20)21-2/h3-7,9H,1,8H2,2H3,(H2,15,17,18,19).
What are the key properties of methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 285.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112939821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).