4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

C18H16FN5O4S — CID 110521026

IUPAC4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C18H16FN5O4S/c1-27-15-9-16(28-2)14(24(25)26)8-12(15)10-20-23-17(21-22-18(23)29)7-11-3-5-13(19)6-4-11/h3-6,8-10H,7H2,1-2H3,(H,22,29)/b20-10-
InChIKeyJBLOWQIBTFCJBN-JMIUGGIZSA-N
MW417.42 g/mol
LogP3.48
Rot. Bonds7

About 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 110521026) has the molecular formula C18H16FN5O4S and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID110521026
Molecular FormulaC18H16FN5O4S
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Name4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C18H16FN5O4S/c1-27-15-9-16(28-2)14(24(25)26)8-12(15)10-20-23-17(21-22-18(23)29)7-11-3-5-13(19)6-4-11/h3-6,8-10H,7H2,1-2H3,(H,22,29)/b20-10-
InChIKeyJBLOWQIBTFCJBN-JMIUGGIZSA-N
XLogP3.48
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520213
4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520945
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521005
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521030
3-[(4-fluorophenyl)methyl]-4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520940
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135812172
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243650
3-ethyl-4-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316401
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 110521026) is 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1cc(OC)c([N+](=O)[O-])cc1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JBLOWQIBTFCJBN-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H16FN5O4S/c1-27-15-9-16(28-2)14(24(25)26)8-12(15)10-20-23-17(21-22-18(23)29)7-11-3-5-13(19)6-4-11/h3-6,8-10H,7H2,1-2H3,(H,22,29)/b20-10-.
What are the key properties of 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 417.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).