N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide

C24H19FN4O2S — CID 46818032

IUPACN-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
SMILESCn1c(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C24H19FN4O2S/c1-29-22(19-9-5-6-10-20(19)25)27-28-24(29)32-15-21(30)16-11-13-18(14-12-16)26-23(31)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,31)
InChIKeyIFNASAQJXWYINF-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.85
Rot. Bonds7

About N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide

N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide (PubChem CID 46818032) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
PubChem CID46818032
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC NameN-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
SMILESCn1c(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C24H19FN4O2S/c1-29-22(19-9-5-6-10-20(19)25)27-28-24(29)32-15-21(30)16-11-13-18(14-12-16)26-23(31)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,31)
InChIKeyIFNASAQJXWYINF-UHFFFAOYSA-N
XLogP4.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 112772964
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458
N-[4-[2-(2-fluorophenyl)sulfanylacetyl]phenyl]benzamide
CID 7489443
N-(4-fluorophenyl)-2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 27942660
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7434298
[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea
CID 31940051
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3877678
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4013782
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?
The IUPAC name of N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide (CID 46818032) is N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?
The canonical SMILES for N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide is Cn1c(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1ccccc1F.
What is the InChIKey of N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?
The InChIKey is IFNASAQJXWYINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-29-22(19-9-5-6-10-20(19)25)27-28-24(29)32-15-21(30)16-11-13-18(14-12-16)26-23(31)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,31).
What are the key properties of N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?
N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide is sourced from PubChem (CID 46818032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).