4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide

C12H11ClN6O4 — CID 5396965

IUPAC4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C12H11ClN6O4/c1-7(5-18-6-14-12(17-18)19(22)23)15-16-11(21)9-3-2-8(13)4-10(9)20/h2-4,6,20H,5H2,1H3,(H,16,21)/b15-7-
InChIKeyIVTPUDVDDFRKBF-CHHVJCJISA-N
MW338.71 g/mol
LogP1.35
Rot. Bonds5

About 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide

4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 5396965) has the molecular formula C12H11ClN6O4 and a molecular weight of 338.71 g/mol. Its IUPAC name is 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID5396965
Molecular FormulaC12H11ClN6O4
Molecular Weight338.71 g/mol
Exact Mass338.05
IUPAC Name4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C12H11ClN6O4/c1-7(5-18-6-14-12(17-18)19(22)23)15-16-11(21)9-3-2-8(13)4-10(9)20/h2-4,6,20H,5H2,1H3,(H,16,21)/b15-7-
InChIKeyIVTPUDVDDFRKBF-CHHVJCJISA-N
XLogP1.35
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 51.35
H-Bond Donors ≤ 52
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

2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 6161256
2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 1219191
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 6022354
5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide
CID 6379703
2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 6303006
4-chloro-2-hydroxy-N-[(E)-4-methylpentan-2-ylideneamino]benzamide
CID 7430588
2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 3278643
2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
CID 5416406
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604
1-(2,4-difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60974663
2-chloro-N'-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]benzohydrazide
CID 60519361

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (CID 5396965) is 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is C/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1ccc(Cl)cc1O.
What is the InChIKey of 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is IVTPUDVDDFRKBF-CHHVJCJISA-N. The full InChI is InChI=1S/C12H11ClN6O4/c1-7(5-18-6-14-12(17-18)19(22)23)15-16-11(21)9-3-2-8(13)4-10(9)20/h2-4,6,20H,5H2,1H3,(H,16,21)/b15-7-.
What are the key properties of 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 338.71 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 5396965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).