(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide

C13H13ClN6O3 — CID 5392914

IUPAC(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESC[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN6O3/c1-7(16-10-12(22)17-13(23)20-18-10)11(21)19-15-6-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,16,18)(H,19,21)(H2,17,20,22,23)/b15-6-/t7-/m0/s1
InChIKeyJKQQGXRHUKIDRV-VQIYEXGWSA-N
MW336.74 g/mol
LogP0.06
Rot. Bonds5

About (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide

(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (PubChem CID 5392914) has the molecular formula C13H13ClN6O3 and a molecular weight of 336.74 g/mol. Its IUPAC name is (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
PubChem CID5392914
Molecular FormulaC13H13ClN6O3
Molecular Weight336.74 g/mol
Exact Mass336.07
IUPAC Name(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESC[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN6O3/c1-7(16-10-12(22)17-13(23)20-18-10)11(21)19-15-6-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,16,18)(H,19,21)(H2,17,20,22,23)/b15-6-/t7-/m0/s1
InChIKeyJKQQGXRHUKIDRV-VQIYEXGWSA-N
XLogP0.06
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 50.06
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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide
CID 2789027
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
CID 135750550
N-[(4-chlorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 687668
2-(4-bromoanilino)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 71960153
(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135851693
2-(4-chloroanilino)-N-(pyridin-4-ylmethylideneamino)propanamide
CID 5081987
N-[(4-chlorophenyl)methylideneamino]-2-(2,6-dimethylanilino)propanamide
CID 3089265
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 110511669
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 110337447
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
(2R)-2-(3,4-dichloroanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 7072993
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 (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The IUPAC name of (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (CID 5392914) is (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The canonical SMILES for (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C\c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The InChIKey is JKQQGXRHUKIDRV-VQIYEXGWSA-N. The full InChI is InChI=1S/C13H13ClN6O3/c1-7(16-10-12(22)17-13(23)20-18-10)11(21)19-15-6-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,16,18)(H,19,21)(H2,17,20,22,23)/b15-6-/t7-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide has a molecular weight of 336.74 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is sourced from PubChem (CID 5392914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).