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

C14H17N5O2 — CID 112938838

IUPACmethyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(NC(C)C)n2)cc1
InChIInChI=1S/C14H17N5O2/c1-9(2)16-12-8-15-19-14(18-12)17-11-6-4-10(5-7-11)13(20)21-3/h4-9H,1-3H3,(H2,16,17,18,19)
InChIKeySIYONRUFUKMRJR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.22
Rot. Bonds5

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

methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112938838) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112938838
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Namemethyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(NC(C)C)n2)cc1
InChIInChI=1S/C14H17N5O2/c1-9(2)16-12-8-15-19-14(18-12)17-11-6-4-10(5-7-11)13(20)21-3/h4-9H,1-3H3,(H2,16,17,18,19)
InChIKeySIYONRUFUKMRJR-UHFFFAOYSA-N
XLogP2.22
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967786
ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939059
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580
methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112944842
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968762
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate
CID 112941946
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112938838) is methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2nncc(NC(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is SIYONRUFUKMRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-9(2)16-12-8-15-19-14(18-12)17-11-6-4-10(5-7-11)13(20)21-3/h4-9H,1-3H3,(H2,16,17,18,19).
What are the key properties of methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112938838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).