3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline

C13H17FN4O2S — CID 81184834

IUPAC3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline
SMILESCC(C)Cn1ncnc1CS(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C13H17FN4O2S/c1-9(2)6-18-13(16-8-17-18)7-21(19,20)12-4-3-10(15)5-11(12)14/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyYEJHSPUDFAPFFI-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.63
Rot. Bonds5

About 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline

3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline (PubChem CID 81184834) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline
PubChem CID81184834
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline
SMILESCC(C)Cn1ncnc1CS(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C13H17FN4O2S/c1-9(2)6-18-13(16-8-17-18)7-21(19,20)12-4-3-10(15)5-11(12)14/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyYEJHSPUDFAPFFI-UHFFFAOYSA-N
XLogP1.63
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline
CID 82840596
4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
CID 81190620
3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline
CID 81193163
2-fluoro-4-methyl-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyridine
CID 167904936
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175
3-fluoro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651599
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
1-(3-aminophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 106695869
3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81193145
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline
CID 81175689
4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol
CID 110005805

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline?
The IUPAC name of 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline (CID 81184834) is 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline?
The canonical SMILES for 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline is CC(C)Cn1ncnc1CS(=O)(=O)c1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline?
The InChIKey is YEJHSPUDFAPFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-9(2)6-18-13(16-8-17-18)7-21(19,20)12-4-3-10(15)5-11(12)14/h3-5,8-9H,6-7,15H2,1-2H3.
What are the key properties of 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline?
3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline has a molecular weight of 312.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline is sourced from PubChem (CID 81184834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).