4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline

C11H12F2N4S — CID 61360222

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline
SMILESCc1nnc(CSc2c(F)cc(N)cc2F)n1C
InChIInChI=1S/C11H12F2N4S/c1-6-15-16-10(17(6)2)5-18-11-8(12)3-7(14)4-9(11)13/h3-4H,5,14H2,1-2H3
InChIKeyQAKOZLVTIPZPJA-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.28
Rot. Bonds3

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline (PubChem CID 61360222) has the molecular formula C11H12F2N4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline
PubChem CID61360222
Molecular FormulaC11H12F2N4S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline
SMILESCc1nnc(CSc2c(F)cc(N)cc2F)n1C
InChIInChI=1S/C11H12F2N4S/c1-6-15-16-10(17(6)2)5-18-11-8(12)3-7(14)4-9(11)13/h3-4H,5,14H2,1-2H3
InChIKeyQAKOZLVTIPZPJA-UHFFFAOYSA-N
XLogP2.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 69522213
CID 69522213
CID 28972774
CID 28972774
CID 28972786
CID 28972786
CID 43303467
CID 43303467
CID 43303485
CID 43303485
CID 43303509
CID 43303509
CID 43303567
CID 43303567
CID 43304058
CID 43304058
CID 43524684
CID 43524684
CID 43524885
CID 43524885
CID 43524894
CID 43524894
CID 43524895
CID 43524895

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline (CID 61360222) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline is Cc1nnc(CSc2c(F)cc(N)cc2F)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline?
The InChIKey is QAKOZLVTIPZPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4S/c1-6-15-16-10(17(6)2)5-18-11-8(12)3-7(14)4-9(11)13/h3-4H,5,14H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline has a molecular weight of 270.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline is sourced from PubChem (CID 61360222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).