2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide

C22H22FN5O3S — CID 661319

IUPAC2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C22H22FN5O3S/c1-27-20(25-26-22(27)32-14-19(29)28-9-11-31-12-10-28)15-5-4-6-16(13-15)24-21(30)17-7-2-3-8-18(17)23/h2-8,13H,9-12,14H2,1H3,(H,24,30)
InChIKeyQXKNLFDBQVGELP-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.82
Rot. Bonds6

About 2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide

2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 661319) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID661319
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C22H22FN5O3S/c1-27-20(25-26-22(27)32-14-19(29)28-9-11-31-12-10-28)15-5-4-6-16(13-15)24-21(30)17-7-2-3-8-18(17)23/h2-8,13H,9-12,14H2,1H3,(H,24,30)
InChIKeyQXKNLFDBQVGELP-UHFFFAOYSA-N
XLogP2.82
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 661319) is 2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of 2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is QXKNLFDBQVGELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-27-20(25-26-22(27)32-14-19(29)28-9-11-31-12-10-28)15-5-4-6-16(13-15)24-21(30)17-7-2-3-8-18(17)23/h2-8,13H,9-12,14H2,1H3,(H,24,30).
What are the key properties of 2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
2-fluoro-N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 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-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 661319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).