4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde

C16H21N7O3 — CID 143963436

IUPAC4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
SMILESN/C=C\N(N)CC1CN(c2ccc(N3C=NN(C=O)CC3)cc2)C(=O)O1
InChIInChI=1S/C16H21N7O3/c17-5-6-21(18)9-15-10-23(16(25)26-15)14-3-1-13(2-4-14)20-7-8-22(12-24)19-11-20/h1-6,11-12,15H,7-10,17-18H2/b6-5-
InChIKeyRZEWMFMBRASMGV-WAYWQWQTSA-N
MW359.39 g/mol
LogP-0.16
Rot. Bonds6

About 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde

4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde (PubChem CID 143963436) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
PubChem CID143963436
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
SMILESN/C=C\N(N)CC1CN(c2ccc(N3C=NN(C=O)CC3)cc2)C(=O)O1
InChIInChI=1S/C16H21N7O3/c17-5-6-21(18)9-15-10-23(16(25)26-15)14-3-1-13(2-4-14)20-7-8-22(12-24)19-11-20/h1-6,11-12,15H,7-10,17-18H2/b6-5-
InChIKeyRZEWMFMBRASMGV-WAYWQWQTSA-N
XLogP-0.16
TPSA120.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde with MolForge

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Related Compounds

dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 159750438
5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1,3-oxazolidin-2-one;ethane
CID 142997061
(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-[4-[[(Z)-2-aminoethenyl]amino]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 143043556
6-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-[4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]morpholin-2-one
CID 142219312
1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 89083060
1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde
CID 143043563
4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol
CID 142093051
N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75096148
4-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361761
4-[4-[(5S)-5-(4,4-difluoro-3-sulfanylidenebutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361743
methyl N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 75096338
4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 76734392

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The IUPAC name of 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde (CID 143963436) is 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde is N/C=C\N(N)CC1CN(c2ccc(N3C=NN(C=O)CC3)cc2)C(=O)O1.
What is the InChIKey of 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The InChIKey is RZEWMFMBRASMGV-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H21N7O3/c17-5-6-21(18)9-15-10-23(16(25)26-15)14-3-1-13(2-4-14)20-7-8-22(12-24)19-11-20/h1-6,11-12,15H,7-10,17-18H2/b6-5-.
What are the key properties of 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?
4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde has a molecular weight of 359.39 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde is sourced from PubChem (CID 143963436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).