4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline

C10H10F2N4O2S — CID 54884844

IUPAC4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ncn[nH]2)cc1)C(F)F
InChIInChI=1S/C10H10F2N4O2S/c11-10(12)19(17,18)8-3-1-7(2-4-8)13-5-9-14-6-15-16-9/h1-4,6,10,13H,5H2,(H,14,15,16)
InChIKeyXXLZKQVBHZKMPM-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.41
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline

4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline (PubChem CID 54884844) has the molecular formula C10H10F2N4O2S and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
PubChem CID54884844
Molecular FormulaC10H10F2N4O2S
Molecular Weight288.28 g/mol
Exact Mass288.05
IUPAC Name4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ncn[nH]2)cc1)C(F)F
InChIInChI=1S/C10H10F2N4O2S/c11-10(12)19(17,18)8-3-1-7(2-4-8)13-5-9-14-6-15-16-9/h1-4,6,10,13H,5H2,(H,14,15,16)
InChIKeyXXLZKQVBHZKMPM-UHFFFAOYSA-N
XLogP1.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline (CID 54884844) is 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline is O=S(=O)(c1ccc(NCc2ncn[nH]2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The InChIKey is XXLZKQVBHZKMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4O2S/c11-10(12)19(17,18)8-3-1-7(2-4-8)13-5-9-14-6-15-16-9/h1-4,6,10,13H,5H2,(H,14,15,16).
What are the key properties of 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline has a molecular weight of 288.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline is sourced from PubChem (CID 54884844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).