5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine

C9H9FN4O2S — CID 100786197

IUPAC5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(S(=O)(=O)Cc2cccc(F)c2)n1
InChIInChI=1S/C9H9FN4O2S/c10-7-3-1-2-6(4-7)5-17(15,16)9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyFHOSSKJWMKUVHH-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.50
Rot. Bonds3

About 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine

5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine (PubChem CID 100786197) has the molecular formula C9H9FN4O2S and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine
PubChem CID100786197
Molecular FormulaC9H9FN4O2S
Molecular Weight256.26 g/mol
Exact Mass256.04
IUPAC Name5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(S(=O)(=O)Cc2cccc(F)c2)n1
InChIInChI=1S/C9H9FN4O2S/c10-7-3-1-2-6(4-7)5-17(15,16)9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyFHOSSKJWMKUVHH-UHFFFAOYSA-N
XLogP0.50
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1-(3-fluorophenyl)methanesulfonamide
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1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene
CID 167784424
1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 663816
N-(1-amino-2-methylpropan-2-yl)-1-(3-fluorophenyl)methanesulfonamide
CID 119975492
6-[2-(3-fluorophenyl)ethyl]-4-methylpyridin-2-amine;methane
CID 145078015
1-(3-fluorophenyl)-N-[3-(methylamino)propyl]methanesulfonamide;hydrochloride
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1-(3-fluorophenyl)-3-methylsulfonylpropan-2-amine
CID 62473637

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine (CID 100786197) is 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(S(=O)(=O)Cc2cccc(F)c2)n1.
What is the InChIKey of 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is FHOSSKJWMKUVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O2S/c10-7-3-1-2-6(4-7)5-17(15,16)9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14).
What are the key properties of 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine?
5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 256.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 100786197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).