2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline

C12H15FN4S — CID 79141488

IUPAC2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCC(C)n1ncnc1CSc1ccc(N)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-8(2)17-12(15-7-16-17)6-18-9-3-4-11(14)10(13)5-9/h3-5,7-8H,6,14H2,1-2H3
InChIKeyFABCAKFXUSUCHB-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.87
Rot. Bonds4

About 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline

2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (PubChem CID 79141488) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
PubChem CID79141488
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC Name2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCC(C)n1ncnc1CSc1ccc(N)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-8(2)17-12(15-7-16-17)6-18-9-3-4-11(14)10(13)5-9/h3-5,7-8H,6,14H2,1-2H3
InChIKeyFABCAKFXUSUCHB-UHFFFAOYSA-N
XLogP2.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.87
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-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (CID 79141488) is 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is CC(C)n1ncnc1CSc1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The InChIKey is FABCAKFXUSUCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-8(2)17-12(15-7-16-17)6-18-9-3-4-11(14)10(13)5-9/h3-5,7-8H,6,14H2,1-2H3.
What are the key properties of 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline has a molecular weight of 266.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79141488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).