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

C16H20N6O3 — CID 110511669

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide
SMILESCC(C)c1ccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H20N6O3/c1-10(2)12-5-3-11(4-6-12)9-18-20-13(23)7-8-17-14-15(24)19-16(25)22-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-9+
InChIKeyNVVPKHODMOSNCK-GIJQJNRQSA-N
MW344.38 g/mol
LogP0.53
Rot. Bonds7

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide (PubChem CID 110511669) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide
PubChem CID110511669
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide
SMILESCC(C)c1ccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H20N6O3/c1-10(2)12-5-3-11(4-6-12)9-18-20-13(23)7-8-17-14-15(24)19-16(25)22-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-9+
InChIKeyNVVPKHODMOSNCK-GIJQJNRQSA-N
XLogP0.53
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 687668
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 136787376
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136787389
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]propanamide
CID 110511559
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511536
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511668
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 110337447
N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511601
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 5449904
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 687606

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide (CID 110511669) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide is CC(C)c1ccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide?
The InChIKey is NVVPKHODMOSNCK-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-10(2)12-5-3-11(4-6-12)9-18-20-13(23)7-8-17-14-15(24)19-16(25)22-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-9+.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide has a molecular weight of 344.38 g/mol, XLogP of 0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide is sourced from PubChem (CID 110511669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).