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

C12H13F3N4S — CID 43524885

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1nnc(CSc2ccc(C(F)(F)F)cc2N)n1C
InChIInChI=1S/C12H13F3N4S/c1-7-17-18-11(19(7)2)6-20-10-4-3-8(5-9(10)16)12(13,14)15/h3-5H,6,16H2,1-2H3
InChIKeyZKKYUPIBSQZBCF-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.02
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 43524885) has the molecular formula C12H13F3N4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID43524885
Molecular FormulaC12H13F3N4S
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1nnc(CSc2ccc(C(F)(F)F)cc2N)n1C
InChIInChI=1S/C12H13F3N4S/c1-7-17-18-11(19(7)2)6-20-10-4-3-8(5-9(10)16)12(13,14)15/h3-5H,6,16H2,1-2H3
InChIKeyZKKYUPIBSQZBCF-UHFFFAOYSA-N
XLogP3.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 43524885) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is Cc1nnc(CSc2ccc(C(F)(F)F)cc2N)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is ZKKYUPIBSQZBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-7-17-18-11(19(7)2)6-20-10-4-3-8(5-9(10)16)12(13,14)15/h3-5H,6,16H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 302.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43524885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).