5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine

C16H15FN4O2S — CID 45032911

IUPAC5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1nc(S(=O)(=O)Cc2ccccc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C16H15FN4O2S/c17-14-8-6-12(7-9-14)10-21-15(18)19-16(20-21)24(22,23)11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,18,19,20)
InChIKeyQHWJVKPZDYRDHZ-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.02
Rot. Bonds5

About 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine

5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 45032911) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine
PubChem CID45032911
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1nc(S(=O)(=O)Cc2ccccc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C16H15FN4O2S/c17-14-8-6-12(7-9-14)10-21-15(18)19-16(20-21)24(22,23)11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,18,19,20)
InChIKeyQHWJVKPZDYRDHZ-UHFFFAOYSA-N
XLogP2.02
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine (CID 45032911) is 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine is Nc1nc(S(=O)(=O)Cc2ccccc2)nn1Cc1ccc(F)cc1.
What is the InChIKey of 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is QHWJVKPZDYRDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c17-14-8-6-12(7-9-14)10-21-15(18)19-16(20-21)24(22,23)11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,18,19,20).
What are the key properties of 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine?
5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 346.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 45032911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).