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

C16H10ClF2N5O4S — CID 3945885

IUPAC4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(Cl)cc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c1O
InChIInChI=1S/C16H10ClF2N5O4S/c17-10-5-9(13(25)12(6-10)24(26)27)7-20-23-14(21-22-16(23)29)8-1-3-11(4-2-8)28-15(18)19/h1-7,15,25H,(H,22,29)
InChIKeyBLNFURHCHDMTNE-UHFFFAOYSA-N
MW441.80 g/mol
LogP4.36
Rot. Bonds6

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

4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3945885) has the molecular formula C16H10ClF2N5O4S and a molecular weight of 441.80 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID3945885
Molecular FormulaC16H10ClF2N5O4S
Molecular Weight441.80 g/mol
Exact Mass441.01
IUPAC Name4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(Cl)cc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c1O
InChIInChI=1S/C16H10ClF2N5O4S/c17-10-5-9(13(25)12(6-10)24(26)27)7-20-23-14(21-22-16(23)29)8-1-3-11(4-2-8)28-15(18)19/h1-7,15,25H,(H,22,29)
InChIKeyBLNFURHCHDMTNE-UHFFFAOYSA-N
XLogP4.36
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 3945885) is 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(Cl)cc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BLNFURHCHDMTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N5O4S/c17-10-5-9(13(25)12(6-10)24(26)27)7-20-23-14(21-22-16(23)29)8-1-3-11(4-2-8)28-15(18)19/h1-7,15,25H,(H,22,29).
What are the key properties of 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 441.80 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3945885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).