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

C16H13F3N4O2S — CID 10091282

IUPAC4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(N)cc2)cc1
InChIInChI=1S/C16H13F3N4O2S/c1-26(24,25)13-8-6-12(7-9-13)23-14(10-2-4-11(20)5-3-10)21-15(22-23)16(17,18)19/h2-9H,20H2,1H3
InChIKeyXRMUPTOTRRUIQY-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.94
Rot. Bonds3

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

4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 10091282) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID10091282
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(N)cc2)cc1
InChIInChI=1S/C16H13F3N4O2S/c1-26(24,25)13-8-6-12(7-9-13)23-14(10-2-4-11(20)5-3-10)21-15(22-23)16(17,18)19/h2-9H,20H2,1H3
InChIKeyXRMUPTOTRRUIQY-UHFFFAOYSA-N
XLogP2.94
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline (CID 10091282) is 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is XRMUPTOTRRUIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c1-26(24,25)13-8-6-12(7-9-13)23-14(10-2-4-11(20)5-3-10)21-15(22-23)16(17,18)19/h2-9H,20H2,1H3.
What are the key properties of 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 382.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 10091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).