3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

C16H16FN5O3S — CID 72844140

IUPAC3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
SMILESCCn1ccc(-c2nc(C)nn2-c2cc(S(N)(=O)=O)ccc2F)cc1=O
InChIInChI=1S/C16H16FN5O3S/c1-3-21-7-6-11(8-15(21)23)16-19-10(2)20-22(16)14-9-12(26(18,24)25)4-5-13(14)17/h4-9H,3H2,1-2H3,(H2,18,24,25)
InChIKeyFBTHGFQATJGWCV-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.21
Rot. Bonds4

About 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide (PubChem CID 72844140) has the molecular formula C16H16FN5O3S and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
PubChem CID72844140
Molecular FormulaC16H16FN5O3S
Molecular Weight377.40 g/mol
Exact Mass377.10
IUPAC Name3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
SMILESCCn1ccc(-c2nc(C)nn2-c2cc(S(N)(=O)=O)ccc2F)cc1=O
InChIInChI=1S/C16H16FN5O3S/c1-3-21-7-6-11(8-15(21)23)16-19-10(2)20-22(16)14-9-12(26(18,24)25)4-5-13(14)17/h4-9H,3H2,1-2H3,(H2,18,24,25)
InChIKeyFBTHGFQATJGWCV-UHFFFAOYSA-N
XLogP1.21
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide (CID 72844140) is 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide is CCn1ccc(-c2nc(C)nn2-c2cc(S(N)(=O)=O)ccc2F)cc1=O.
What is the InChIKey of 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide?
The InChIKey is FBTHGFQATJGWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3S/c1-3-21-7-6-11(8-15(21)23)16-19-10(2)20-22(16)14-9-12(26(18,24)25)4-5-13(14)17/h4-9H,3H2,1-2H3,(H2,18,24,25).
What are the key properties of 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide?
3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide has a molecular weight of 377.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-ethyl-2-oxo-4-pyridinyl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 72844140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).