(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C14H16N6O5 — CID 135851693

IUPAC(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)[C@H](C)Nc2n[nH]c(=O)[nH]c2=O)c1O
InChIInChI=1S/C14H16N6O5/c1-7(16-11-13(23)17-14(24)20-18-11)12(22)19-15-6-8-4-3-5-9(25-2)10(8)21/h3-7,21H,1-2H3,(H,16,18)(H,19,22)(H2,17,20,23,24)/b15-6+/t7-/m0/s1
InChIKeyXYDZSKRPQVYJNW-CKLBDGOISA-N
MW348.32 g/mol
LogP-0.88
Rot. Bonds6

About (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135851693) has the molecular formula C14H16N6O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135851693
Molecular FormulaC14H16N6O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)[C@H](C)Nc2n[nH]c(=O)[nH]c2=O)c1O
InChIInChI=1S/C14H16N6O5/c1-7(16-11-13(23)17-14(24)20-18-11)12(22)19-15-6-8-4-3-5-9(25-2)10(8)21/h3-7,21H,1-2H3,(H,16,18)(H,19,22)(H2,17,20,23,24)/b15-6+/t7-/m0/s1
InChIKeyXYDZSKRPQVYJNW-CKLBDGOISA-N
XLogP-0.88
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide
CID 2789027
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136851962
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 135607119
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 5392914
(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858303
(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 135688928
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135533748
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 136787380
N-[1-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 135613798
N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3922997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135851693) is (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cccc(/C=N/NC(=O)[C@H](C)Nc2n[nH]c(=O)[nH]c2=O)c1O.
What is the InChIKey of (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is XYDZSKRPQVYJNW-CKLBDGOISA-N. The full InChI is InChI=1S/C14H16N6O5/c1-7(16-11-13(23)17-14(24)20-18-11)12(22)19-15-6-8-4-3-5-9(25-2)10(8)21/h3-7,21H,1-2H3,(H,16,18)(H,19,22)(H2,17,20,23,24)/b15-6+/t7-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 348.32 g/mol, XLogP of -0.88, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135851693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).