2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide

C23H24FN5O3S — CID 2936544

IUPAC2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)NCC2CCCO2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H24FN5O3S/c1-29-21(27-28-23(29)33-14-20(30)25-13-17-8-5-11-32-17)15-6-4-7-16(12-15)26-22(31)18-9-2-3-10-19(18)24/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,25,30)(H,26,31)
InChIKeyWKGNWVVVFGBRNS-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.26
Rot. Bonds8

About 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide

2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 2936544) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID2936544
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)NCC2CCCO2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H24FN5O3S/c1-29-21(27-28-23(29)33-14-20(30)25-13-17-8-5-11-32-17)15-6-4-7-16(12-15)26-22(31)18-9-2-3-10-19(18)24/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,25,30)(H,26,31)
InChIKeyWKGNWVVVFGBRNS-UHFFFAOYSA-N
XLogP3.26
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 2936544) is 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is WKGNWVVVFGBRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-29-21(27-28-23(29)33-14-20(30)25-13-17-8-5-11-32-17)15-6-4-7-16(12-15)26-22(31)18-9-2-3-10-19(18)24/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 469.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 2936544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).