methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate

C16H14ClN5O3 — CID 112947469

IUPACmethyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cnnc(NCc3ccco3)n2)c1
InChIInChI=1S/C16H14ClN5O3/c1-24-15(23)10-4-5-12(17)13(7-10)20-14-9-19-22-16(21-14)18-8-11-3-2-6-25-11/h2-7,9H,8H2,1H3,(H2,18,20,21,22)
InChIKeyRCXYAPKGJFDRBS-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.26
Rot. Bonds6

About methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate

methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112947469) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112947469
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Namemethyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cnnc(NCc3ccco3)n2)c1
InChIInChI=1S/C16H14ClN5O3/c1-24-15(23)10-4-5-12(17)13(7-10)20-14-9-19-22-16(21-14)18-8-11-3-2-6-25-11/h2-7,9H,8H2,1H3,(H2,18,20,21,22)
InChIKeyRCXYAPKGJFDRBS-UHFFFAOYSA-N
XLogP3.26
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952737
methyl 4-chloro-3-[[6-(furan-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155349
methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964585
methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962997
methyl 4-chloro-3-[[5-(furan-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109231412
N-[4-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112947465
methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889360
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
4-chloro-3-(furan-2-ylmethylamino)benzamide
CID 43679459
3-N-(furan-2-ylmethyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947428
3-N-(furan-2-ylmethyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947412
methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889359

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112947469) is methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cnnc(NCc3ccco3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is RCXYAPKGJFDRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-24-15(23)10-4-5-12(17)13(7-10)20-14-9-19-22-16(21-14)18-8-11-3-2-6-25-11/h2-7,9H,8H2,1H3,(H2,18,20,21,22).
What are the key properties of methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 359.77 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112947469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).