3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C20H18FN5O4S — CID 66521910

IUPAC3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H18FN5O4S/c1-26-16(10-17(27)22-14-7-5-13(21)6-8-14)24-25-20(26)31-11-18(28)23-15-4-2-3-12(9-15)19(29)30/h2-9H,10-11H2,1H3,(H,22,27)(H,23,28)(H,29,30)
InChIKeyNTENQHDWPSYBHC-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.56
Rot. Bonds8

About 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 66521910) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID66521910
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC Name3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H18FN5O4S/c1-26-16(10-17(27)22-14-7-5-13(21)6-8-14)24-25-20(26)31-11-18(28)23-15-4-2-3-12(9-15)19(29)30/h2-9H,10-11H2,1H3,(H,22,27)(H,23,28)(H,29,30)
InChIKeyNTENQHDWPSYBHC-UHFFFAOYSA-N
XLogP2.56
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6495451
2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 986422
N-(4-chlorophenyl)-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5223261
3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521891
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
N-(3-acetylphenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270658
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4209739
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126353331
2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 3164715
N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 6495434

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 66521910) is 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is NTENQHDWPSYBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-26-16(10-17(27)22-14-7-5-13(21)6-8-14)24-25-20(26)31-11-18(28)23-15-4-2-3-12(9-15)19(29)30/h2-9H,10-11H2,1H3,(H,22,27)(H,23,28)(H,29,30).
What are the key properties of 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 66521910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).