2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline

C12H14F2N4S — CID 43524684

IUPAC2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(CNc2ccccc2SC(F)F)n1C
InChIInChI=1S/C12H14F2N4S/c1-8-16-17-11(18(8)2)7-15-9-5-3-4-6-10(9)19-12(13)14/h3-6,12,15H,7H2,1-2H3
InChIKeyWZFNUKJXEKOEGS-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.05
Rot. Bonds5

About 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline

2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 43524684) has the molecular formula C12H14F2N4S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID43524684
Molecular FormulaC12H14F2N4S
Molecular Weight284.33 g/mol
Exact Mass284.09
IUPAC Name2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(CNc2ccccc2SC(F)F)n1C
InChIInChI=1S/C12H14F2N4S/c1-8-16-17-11(18(8)2)7-15-9-5-3-4-6-10(9)19-12(13)14/h3-6,12,15H,7H2,1-2H3
InChIKeyWZFNUKJXEKOEGS-UHFFFAOYSA-N
XLogP3.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline (CID 43524684) is 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline is Cc1nnc(CNc2ccccc2SC(F)F)n1C.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is WZFNUKJXEKOEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4S/c1-8-16-17-11(18(8)2)7-15-9-5-3-4-6-10(9)19-12(13)14/h3-6,12,15H,7H2,1-2H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 284.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 43524684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).