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

C14H15N5O5 — CID 687804

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C14H15N5O5/c1-24-11-6-8(2-4-10(11)20)7-15-18-12(21)5-3-9-13(22)16-14(23)19-17-9/h2,4,6-7,20H,3,5H2,1H3,(H,18,21)(H2,16,19,22,23)
InChIKeyHXKLAKKDUJHGNJ-UHFFFAOYSA-N
MW333.30 g/mol
LogP-0.74
Rot. Bonds6

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 687804) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID687804
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C14H15N5O5/c1-24-11-6-8(2-4-10(11)20)7-15-18-12(21)5-3-9-13(22)16-14(23)19-17-9/h2,4,6-7,20H,3,5H2,1H3,(H,18,21)(H2,16,19,22,23)
InChIKeyHXKLAKKDUJHGNJ-UHFFFAOYSA-N
XLogP-0.74
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

CID 6863848
CID 6863848
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CID 135616073
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CID 135517100
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CID 6865289
CID 6865289
CID 135412038
CID 135412038
CID 135438957
CID 135438957
CID 135439786
CID 135439786
CID 135521447
CID 135521447
CID 135433195
CID 135433195
CID 135437779
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CID 135650667
CID 135650667

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 687804) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(C=NNC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is HXKLAKKDUJHGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5/c1-24-11-6-8(2-4-10(11)20)7-15-18-12(21)5-3-9-13(22)16-14(23)19-17-9/h2,4,6-7,20H,3,5H2,1H3,(H,18,21)(H2,16,19,22,23).
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 333.30 g/mol, XLogP of -0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 687804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).