2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline

C11H12F2N4S — CID 62756281

IUPAC2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccccc2SC(F)F)nn1
InChIInChI=1S/C11H12F2N4S/c1-17-7-8(15-16-17)6-14-9-4-2-3-5-10(9)18-11(12)13/h2-5,7,11,14H,6H2,1H3
InChIKeyVPMUXHPBDSOEIK-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.74
Rot. Bonds5

About 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline

2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 62756281) has the molecular formula C11H12F2N4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID62756281
Molecular FormulaC11H12F2N4S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccccc2SC(F)F)nn1
InChIInChI=1S/C11H12F2N4S/c1-17-7-8(15-16-17)6-14-9-4-2-3-5-10(9)18-11(12)13/h2-5,7,11,14H,6H2,1H3
InChIKeyVPMUXHPBDSOEIK-UHFFFAOYSA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755411
2-cyclopentylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755248
2-bromo-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756659
2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 107054054
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
CID 103398743
N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethoxy)aniline
CID 62757923
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755941
N-[(1-methyltriazol-4-yl)methyl]-2-(tetrazol-1-yl)aniline
CID 62755418
N,N-dimethyl-2-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62755607
4-fluoro-2-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757742
N-[(1-methyltriazol-4-yl)methyl]pyrimidin-2-amine
CID 127015751
N-[(1-methyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylpyridin-3-amine
CID 55113792

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 62756281) is 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline is Cn1cc(CNc2ccccc2SC(F)F)nn1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is VPMUXHPBDSOEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4S/c1-17-7-8(15-16-17)6-14-9-4-2-3-5-10(9)18-11(12)13/h2-5,7,11,14H,6H2,1H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 270.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 62756281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).