(Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine

C15H10ClN5O2 — CID 9028049

IUPAC(Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=N\n2cnnc2-c2ccccc2)c1
InChIInChI=1S/C15H10ClN5O2/c16-14-7-6-13(21(22)23)8-12(14)9-18-20-10-17-19-15(20)11-4-2-1-3-5-11/h1-10H/b18-9-
InChIKeyHCGIAVYSLIROCL-NVMNQCDNSA-N
MW327.73 g/mol
LogP3.39
Rot. Bonds4

About (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 9028049) has the molecular formula C15H10ClN5O2 and a molecular weight of 327.73 g/mol. Its IUPAC name is (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
PubChem CID9028049
Molecular FormulaC15H10ClN5O2
Molecular Weight327.73 g/mol
Exact Mass327.05
IUPAC Name(Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=N\n2cnnc2-c2ccccc2)c1
InChIInChI=1S/C15H10ClN5O2/c16-14-7-6-13(21(22)23)8-12(14)9-18-20-10-17-19-15(20)11-4-2-1-3-5-11/h1-10H/b18-9-
InChIKeyHCGIAVYSLIROCL-NVMNQCDNSA-N
XLogP3.39
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
(Z)-1-(4-chlorophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9027661
4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 3587821
(Z)-1-(10-chloroanthracen-9-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9027718
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3449801
(Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028217
(Z)-1-(3,4-difluorophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028340
(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 170978138
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
[1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzimidazol-2-yl]methanol
CID 5422812

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine (CID 9028049) is (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(Cl)c(/C=N\n2cnnc2-c2ccccc2)c1.
What is the InChIKey of (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is HCGIAVYSLIROCL-NVMNQCDNSA-N. The full InChI is InChI=1S/C15H10ClN5O2/c16-14-7-6-13(21(22)23)8-12(14)9-18-20-10-17-19-15(20)11-4-2-1-3-5-11/h1-10H/b18-9-.
What are the key properties of (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 327.73 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 9028049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).