3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H16FN3O3S — CID 8624602

IUPAC3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(F)ccc2OC)n[nH]c1=O
InChIInChI=1S/C14H16FN3O3S/c1-3-6-18-13(20)16-17-14(18)22-8-11(19)10-7-9(15)4-5-12(10)21-2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)
InChIKeyAKYMMGXCZPOGQC-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.10
Rot. Bonds7

About 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8624602) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8624602
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(F)ccc2OC)n[nH]c1=O
InChIInChI=1S/C14H16FN3O3S/c1-3-6-18-13(20)16-17-14(18)22-8-11(19)10-7-9(15)4-5-12(10)21-2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)
InChIKeyAKYMMGXCZPOGQC-UHFFFAOYSA-N
XLogP2.10
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8624602) is 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2cc(F)ccc2OC)n[nH]c1=O.
What is the InChIKey of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is AKYMMGXCZPOGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-3-6-18-13(20)16-17-14(18)22-8-11(19)10-7-9(15)4-5-12(10)21-2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20).
What are the key properties of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 325.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8624602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).