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

C15H17N5O3 — CID 6863881

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
SMILESCCc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H17N5O3/c1-2-10-3-5-11(6-4-10)9-16-19-13(21)8-7-12-14(22)17-15(23)20-18-12/h3-6,9H,2,7-8H2,1H3,(H,19,21)(H2,17,20,22,23)/b16-9+
InChIKeyPAICBJHWKMAPEI-CXUHLZMHSA-N
MW315.33 g/mol
LogP0.10
Rot. Bonds6

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide (PubChem CID 6863881) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
PubChem CID6863881
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
SMILESCCc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H17N5O3/c1-2-10-3-5-11(6-4-10)9-16-19-13(21)8-7-12-14(22)17-15(23)20-18-12/h3-6,9H,2,7-8H2,1H3,(H,19,21)(H2,17,20,22,23)/b16-9+
InChIKeyPAICBJHWKMAPEI-CXUHLZMHSA-N
XLogP0.10
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 1183126
N,N'-bis[(4-ethylphenyl)methylideneamino]butanediamide
CID 3314148
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 71967127
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511495
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide
CID 110511498
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
CID 6863885
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
CID 6865283
N-[(4-ethylphenyl)methylideneamino]heptanamide
CID 4107938
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-propan-2-ylphenyl)methylideneamino]propanamide
CID 110511669
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511469

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide (CID 6863881) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide is CCc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide?
The InChIKey is PAICBJHWKMAPEI-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-2-10-3-5-11(6-4-10)9-16-19-13(21)8-7-12-14(22)17-15(23)20-18-12/h3-6,9H,2,7-8H2,1H3,(H,19,21)(H2,17,20,22,23)/b16-9+.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide has a molecular weight of 315.33 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide is sourced from PubChem (CID 6863881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).