6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one

C15H17N5O3 — CID 54383499

IUPAC6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESCC1NC(=O)NN=C1c1ccc(NCn2c(O)ccc2O)cc1
InChIInChI=1S/C15H17N5O3/c1-9-14(18-19-15(23)17-9)10-2-4-11(5-3-10)16-8-20-12(21)6-7-13(20)22/h2-7,9,16,21-22H,8H2,1H3,(H2,17,19,23)
InChIKeyVBPJDMVJPZXFAV-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.37
Rot. Bonds4

About 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one

6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 54383499) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID54383499
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESCC1NC(=O)NN=C1c1ccc(NCn2c(O)ccc2O)cc1
InChIInChI=1S/C15H17N5O3/c1-9-14(18-19-15(23)17-9)10-2-4-11(5-3-10)16-8-20-12(21)6-7-13(20)22/h2-7,9,16,21-22H,8H2,1H3,(H2,17,19,23)
InChIKeyVBPJDMVJPZXFAV-UHFFFAOYSA-N
XLogP1.37
TPSA110.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one (CID 54383499) is 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one is CC1NC(=O)NN=C1c1ccc(NCn2c(O)ccc2O)cc1.
What is the InChIKey of 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is VBPJDMVJPZXFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9-14(18-19-15(23)17-9)10-2-4-11(5-3-10)16-8-20-12(21)6-7-13(20)22/h2-7,9,16,21-22H,8H2,1H3,(H2,17,19,23).
What are the key properties of 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 315.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 54383499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).