4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate

C16H10ClFN5O3S- — CID 9181512

IUPAC4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1[O-]
InChIInChI=1S/C16H11ClFN5O3S/c17-11-6-10(15(24)13(7-11)23(25)26)8-19-22-14(20-21-16(22)27)5-9-1-3-12(18)4-2-9/h1-4,6-8,24H,5H2,(H,21,27)/p-1/b19-8-
InChIKeyXPOWBURWQULNOP-UWVJOHFNSA-M
MW406.81 g/mol
LogP3.19
Rot. Bonds5

About 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate

4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate (PubChem CID 9181512) has the molecular formula C16H10ClFN5O3S- and a molecular weight of 406.81 g/mol. Its IUPAC name is 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
PubChem CID9181512
Molecular FormulaC16H10ClFN5O3S-
Molecular Weight406.81 g/mol
Exact Mass406.02
IUPAC Name4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1[O-]
InChIInChI=1S/C16H11ClFN5O3S/c17-11-6-10(15(24)13(7-11)23(25)26)8-19-22-14(20-21-16(22)27)5-9-1-3-12(18)4-2-9/h1-4,6-8,24H,5H2,(H,21,27)/p-1/b19-8-
InChIKeyXPOWBURWQULNOP-UWVJOHFNSA-M
XLogP3.19
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.81
LogP ≤ 53.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate (CID 9181512) is 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1[O-].
What is the InChIKey of 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The InChIKey is XPOWBURWQULNOP-UWVJOHFNSA-M. The full InChI is InChI=1S/C16H11ClFN5O3S/c17-11-6-10(15(24)13(7-11)23(25)26)8-19-22-14(20-21-16(22)27)5-9-1-3-12(18)4-2-9/h1-4,6-8,24H,5H2,(H,21,27)/p-1/b19-8-.
What are the key properties of 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate has a molecular weight of 406.81 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 9181512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).