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

C15H16Cl2N6O4 — CID 110511780

IUPACN-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESCCCOc1c(Cl)cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C15H16Cl2N6O4/c1-2-3-27-12-9(16)4-8(5-10(12)17)6-19-21-11(24)7-18-13-14(25)20-15(26)23-22-13/h4-6H,2-3,7H2,1H3,(H,18,22)(H,21,24)(H2,20,23,25,26)/b19-6+
InChIKeyLLZHLCOFSHLYLM-KPSZGOFPSA-N
MW415.24 g/mol
LogP1.12
Rot. Bonds8

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

N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (PubChem CID 110511780) has the molecular formula C15H16Cl2N6O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
PubChem CID110511780
Molecular FormulaC15H16Cl2N6O4
Molecular Weight415.24 g/mol
Exact Mass414.06
IUPAC NameN-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESCCCOc1c(Cl)cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C15H16Cl2N6O4/c1-2-3-27-12-9(16)4-8(5-10(12)17)6-19-21-11(24)7-18-13-14(25)20-15(26)23-22-13/h4-6H,2-3,7H2,1H3,(H,18,22)(H,21,24)(H2,20,23,25,26)/b19-6+
InChIKeyLLZHLCOFSHLYLM-KPSZGOFPSA-N
XLogP1.12
TPSA141.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 110511765
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 135412127
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136732637
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
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 110337000
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864470
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 687805
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 1181956
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 687606
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135830610
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511495

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (CID 110511780) is N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is CCCOc1c(Cl)cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The InChIKey is LLZHLCOFSHLYLM-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H16Cl2N6O4/c1-2-3-27-12-9(16)4-8(5-10(12)17)6-19-21-11(24)7-18-13-14(25)20-15(26)23-22-13/h4-6H,2-3,7H2,1H3,(H,18,22)(H,21,24)(H2,20,23,25,26)/b19-6+.
What are the key properties of N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide has a molecular weight of 415.24 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is sourced from PubChem (CID 110511780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).