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

C14H13Cl2N5O4 — CID 110511495

IUPACN-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCOc1c(Cl)cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C14H13Cl2N5O4/c1-25-12-8(15)4-7(5-9(12)16)6-17-20-11(22)3-2-10-13(23)18-14(24)21-19-10/h4-6H,2-3H2,1H3,(H,20,22)(H2,18,21,23,24)/b17-6+
InChIKeyHMCHFXDQLXLOMK-UBKPWBPPSA-N
MW386.20 g/mol
LogP0.86
Rot. Bonds6

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

N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 110511495) has the molecular formula C14H13Cl2N5O4 and a molecular weight of 386.20 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID110511495
Molecular FormulaC14H13Cl2N5O4
Molecular Weight386.20 g/mol
Exact Mass385.03
IUPAC NameN-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCOc1c(Cl)cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C14H13Cl2N5O4/c1-25-12-8(15)4-7(5-9(12)16)6-17-20-11(22)3-2-10-13(23)18-14(24)21-19-10/h4-6H,2-3H2,1H3,(H,20,22)(H2,18,21,23,24)/b17-6+
InChIKeyHMCHFXDQLXLOMK-UBKPWBPPSA-N
XLogP0.86
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 50.86
H-Bond Donors ≤ 53
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'}

Analyze N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 1183126
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-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471
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-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 71967127
N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 110511780
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-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510924
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110526472
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide
CID 110511498
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510881
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
CID 6863885

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 110511495) is N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is COc1c(Cl)cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is HMCHFXDQLXLOMK-UBKPWBPPSA-N. The full InChI is InChI=1S/C14H13Cl2N5O4/c1-25-12-8(15)4-7(5-9(12)16)6-17-20-11(22)3-2-10-13(23)18-14(24)21-19-10/h4-6H,2-3H2,1H3,(H,20,22)(H2,18,21,23,24)/b17-6+.
What are the key properties of N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 386.20 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 110511495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).