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N-[[3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl]methylene]-3-(difluoromethyl)-5-(methylthio)-4H-1,2,4-triazol-4-amine

HCID 5258136
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Basic information

CAS
1005631-57-1
Standard SMILES
COc1ccc(C=Nn2c(SC)nnc2C(F)F)cc1Cn1cc(Br)cn1
InChIKey
FJKFFBCYMNVGGY-UHFFFAOYSA-N
Molecular formula
C16H15BrF2N6OS
Average molar mass
457.3 g/mol
Monoisotopic mass
456.01795

Names & identifiers

Preferred name
N-[[3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl]methylene]-3-(difluoromethyl)-5-(methylthio)-4H-1,2,4-triazol-4-amine
IUPAC
1-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine

Names & synonyms

DTXSID3011036161005631-57-1N-[[3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl]methylene]-3-(difluoromethyl)-5-(methylthio)-4H-1,2,4-triazol-4-amine1-{3-[(4-bromo-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-N-[3-(difluoromethyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-4-yl]methanimine

Database identifiers

CAS
1005631-57-1
PubChem CID
5258136
DTXSID
DTXSID301103616

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
95.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
7
Heavy atoms
27
Formal charge
0
Complexity
508

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