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

C16H18N6O6 — CID 110511498

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide
SMILESCCCOc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O6/c1-2-7-28-13-5-3-10(8-12(13)22(26)27)9-17-20-14(23)6-4-11-15(24)18-16(25)21-19-11/h3,5,8-9H,2,4,6-7H2,1H3,(H,20,23)(H2,18,21,24,25)/b17-9+
InChIKeyYZBDORAJYCYUED-RQZCQDPDSA-N
MW390.36 g/mol
LogP0.24
Rot. Bonds9

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide (PubChem CID 110511498) has the molecular formula C16H18N6O6 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide
PubChem CID110511498
Molecular FormulaC16H18N6O6
Molecular Weight390.36 g/mol
Exact Mass390.13
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide
SMILESCCCOc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O6/c1-2-7-28-13-5-3-10(8-12(13)22(26)27)9-17-20-14(23)6-4-11-15(24)18-16(25)21-19-11/h3,5,8-9H,2,4,6-7H2,1H3,(H,20,23)(H2,18,21,24,25)/b17-9+
InChIKeyYZBDORAJYCYUED-RQZCQDPDSA-N
XLogP0.24
TPSA172.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511469
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
CID 6865283
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 6863881
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 71967127
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511495
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511668
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 1183126
3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789092
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide (CID 110511498) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide is CCCOc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide?
The InChIKey is YZBDORAJYCYUED-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N6O6/c1-2-7-28-13-5-3-10(8-12(13)22(26)27)9-17-20-14(23)6-4-11-15(24)18-16(25)21-19-11/h3,5,8-9H,2,4,6-7H2,1H3,(H,20,23)(H2,18,21,24,25)/b17-9+.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide has a molecular weight of 390.36 g/mol, XLogP of 0.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 110511498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).