4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C18H12ClN7O2S — CID 3587821

IUPAC4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cl)c(C=Nn2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1
InChIInChI=1S/C18H12ClN7O2S/c19-14-7-6-13(26(27)28)8-12(14)10-20-25-17(23-24-18(25)29)16-9-15(21-22-16)11-4-2-1-3-5-11/h1-10H,(H,21,22)(H,24,29)
InChIKeyAFNZQDRNNBDODU-UHFFFAOYSA-N
MW425.86 g/mol
LogP4.44
Rot. Bonds5

About 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 3587821) has the molecular formula C18H12ClN7O2S and a molecular weight of 425.86 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID3587821
Molecular FormulaC18H12ClN7O2S
Molecular Weight425.86 g/mol
Exact Mass425.05
IUPAC Name4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cl)c(C=Nn2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1
InChIInChI=1S/C18H12ClN7O2S/c19-14-7-6-13(26(27)28)8-12(14)10-20-25-17(23-24-18(25)29)16-9-15(21-22-16)11-4-2-1-3-5-11/h1-10H,(H,21,22)(H,24,29)
InChIKeyAFNZQDRNNBDODU-UHFFFAOYSA-N
XLogP4.44
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6404129
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878714
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6886346
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889713
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135470794
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6860038
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1398830
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 42644454
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1385895
(Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028049

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 3587821) is 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(Cl)c(C=Nn2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AFNZQDRNNBDODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7O2S/c19-14-7-6-13(26(27)28)8-12(14)10-20-25-17(23-24-18(25)29)16-9-15(21-22-16)11-4-2-1-3-5-11/h1-10H,(H,21,22)(H,24,29).
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 425.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3587821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).