5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide

C12H15FN4O2S — CID 113396096

IUPAC5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide
SMILESCCCn1c(-c2cc(C)cc(F)c2)nnc1S(N)(=O)=O
InChIInChI=1S/C12H15FN4O2S/c1-3-4-17-11(15-16-12(17)20(14,18)19)9-5-8(2)6-10(13)7-9/h5-7H,3-4H2,1-2H3,(H2,14,18,19)
InChIKeyOBXVAVDLWWMCHR-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.45
Rot. Bonds4

About 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide

5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide (PubChem CID 113396096) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide
PubChem CID113396096
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide
SMILESCCCn1c(-c2cc(C)cc(F)c2)nnc1S(N)(=O)=O
InChIInChI=1S/C12H15FN4O2S/c1-3-4-17-11(15-16-12(17)20(14,18)19)9-5-8(2)6-10(13)7-9/h5-7H,3-4H2,1-2H3,(H2,14,18,19)
InChIKeyOBXVAVDLWWMCHR-UHFFFAOYSA-N
XLogP1.45
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide (CID 113396096) is 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide is CCCn1c(-c2cc(C)cc(F)c2)nnc1S(N)(=O)=O.
What is the InChIKey of 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is OBXVAVDLWWMCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-3-4-17-11(15-16-12(17)20(14,18)19)9-5-8(2)6-10(13)7-9/h5-7H,3-4H2,1-2H3,(H2,14,18,19).
What are the key properties of 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide?
5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 298.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-methylphenyl)-4-propyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 113396096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).