5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine

C11H13FN4O2S — CID 82211853

IUPAC5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine
SMILESCCS(=O)(=O)c1nnn(Cc2cccc(F)c2)c1N
InChIInChI=1S/C11H13FN4O2S/c1-2-19(17,18)11-10(13)16(15-14-11)7-8-4-3-5-9(12)6-8/h3-6H,2,7,13H2,1H3
InChIKeyIYYABKZZLZKESJ-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.84
Rot. Bonds4

About 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine

5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine (PubChem CID 82211853) has the molecular formula C11H13FN4O2S and a molecular weight of 284.32 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine
PubChem CID82211853
Molecular FormulaC11H13FN4O2S
Molecular Weight284.32 g/mol
Exact Mass284.07
IUPAC Name5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine
SMILESCCS(=O)(=O)c1nnn(Cc2cccc(F)c2)c1N
InChIInChI=1S/C11H13FN4O2S/c1-2-19(17,18)11-10(13)16(15-14-11)7-8-4-3-5-9(12)6-8/h3-6H,2,7,13H2,1H3
InChIKeyIYYABKZZLZKESJ-UHFFFAOYSA-N
XLogP0.84
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 54300581
1-[(3-fluorophenyl)methyl]tetrazol-5-amine
CID 79506981
3-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-amine
CID 82211859
methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate
CID 7386162
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
5-amino-N-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386138
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
5-amino-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole-4-carbonitrile
CID 100764842
5-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]-2-methylaniline
CID 61376820
1-[(3-fluorophenyl)methyl]-4-phenyltetrazol-5-one
CID 17482252
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine?
The IUPAC name of 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine (CID 82211853) is 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine.
What is the SMILES notation for 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine?
The canonical SMILES for 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine is CCS(=O)(=O)c1nnn(Cc2cccc(F)c2)c1N.
What is the InChIKey of 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine?
The InChIKey is IYYABKZZLZKESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O2S/c1-2-19(17,18)11-10(13)16(15-14-11)7-8-4-3-5-9(12)6-8/h3-6H,2,7,13H2,1H3.
What are the key properties of 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine?
5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine has a molecular weight of 284.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-[(3-fluorophenyl)methyl]triazol-4-amine is sourced from PubChem (CID 82211853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).