3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C18H14ClF2N5O4S — CID 5253546

IUPAC3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C=Nn2c(C(F)(F)Cl)n[nH]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClF2N5O4S/c1-29-15-8-12(9-22-25-16(18(19,20)21)23-24-17(25)31)4-7-14(15)30-10-11-2-5-13(6-3-11)26(27)28/h2-9H,10H2,1H3,(H,24,31)
InChIKeyHKNOQYDLDNZSHY-UHFFFAOYSA-N
MW469.86 g/mol
LogP4.61
Rot. Bonds8

About 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5253546) has the molecular formula C18H14ClF2N5O4S and a molecular weight of 469.86 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5253546
Molecular FormulaC18H14ClF2N5O4S
Molecular Weight469.86 g/mol
Exact Mass469.04
IUPAC Name3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C=Nn2c(C(F)(F)Cl)n[nH]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClF2N5O4S/c1-29-15-8-12(9-22-25-16(18(19,20)21)23-24-17(25)31)4-7-14(15)30-10-11-2-5-13(6-3-11)26(27)28/h2-9H,10H2,1H3,(H,24,31)
InChIKeyHKNOQYDLDNZSHY-UHFFFAOYSA-N
XLogP4.61
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5253546) is 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(C=Nn2c(C(F)(F)Cl)n[nH]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HKNOQYDLDNZSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N5O4S/c1-29-15-8-12(9-22-25-16(18(19,20)21)23-24-17(25)31)4-7-14(15)30-10-11-2-5-13(6-3-11)26(27)28/h2-9H,10H2,1H3,(H,24,31).
What are the key properties of 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 469.86 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5253546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).