3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C18H15F2N5O4S — CID 6313172

IUPAC3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(C(F)F)n[nH]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15F2N5O4S/c1-28-15-8-12(9-21-24-17(16(19)20)22-23-18(24)30)4-7-14(15)29-10-11-2-5-13(6-3-11)25(26)27/h2-9,16H,10H2,1H3,(H,23,30)/b21-9-
InChIKeyPGTOMNQQWHETBN-NKVSQWTQSA-N
MW435.41 g/mol
LogP4.26
Rot. Bonds8

About 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6313172) has the molecular formula C18H15F2N5O4S and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6313172
Molecular FormulaC18H15F2N5O4S
Molecular Weight435.41 g/mol
Exact Mass435.08
IUPAC Name3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(C(F)F)n[nH]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15F2N5O4S/c1-28-15-8-12(9-21-24-17(16(19)20)22-23-18(24)30)4-7-14(15)29-10-11-2-5-13(6-3-11)25(26)27/h2-9,16H,10H2,1H3,(H,23,30)/b21-9-
InChIKeyPGTOMNQQWHETBN-NKVSQWTQSA-N
XLogP4.26
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6313172) is 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(C(F)F)n[nH]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PGTOMNQQWHETBN-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H15F2N5O4S/c1-28-15-8-12(9-21-24-17(16(19)20)22-23-18(24)30)4-7-14(15)29-10-11-2-5-13(6-3-11)25(26)27/h2-9,16H,10H2,1H3,(H,23,30)/b21-9-.
What are the key properties of 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 435.41 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6313172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).