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

C11H12F2N4S — CID 55211102

IUPAC4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccc(SC(F)F)cc2)nn1
InChIInChI=1S/C11H12F2N4S/c1-17-7-9(15-16-17)6-14-8-2-4-10(5-3-8)18-11(12)13/h2-5,7,11,14H,6H2,1H3
InChIKeyHUQCCJOZBYBUEO-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.74
Rot. Bonds5

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

4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 55211102) has the molecular formula C11H12F2N4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID55211102
Molecular FormulaC11H12F2N4S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccc(SC(F)F)cc2)nn1
InChIInChI=1S/C11H12F2N4S/c1-17-7-9(15-16-17)6-14-8-2-4-10(5-3-8)18-11(12)13/h2-5,7,11,14H,6H2,1H3
InChIKeyHUQCCJOZBYBUEO-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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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 55211102) is 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline is Cn1cc(CNc2ccc(SC(F)F)cc2)nn1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is HUQCCJOZBYBUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4S/c1-17-7-9(15-16-17)6-14-8-2-4-10(5-3-8)18-11(12)13/h2-5,7,11,14H,6H2,1H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline?
4-(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 4-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 55211102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).