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

C20H20FN5O3S — CID 126332466

IUPAC2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1
InChIInChI=1S/C20H20FN5O3S/c1-26-17(11-22-19(28)15-5-3-4-6-16(15)21)24-25-20(26)30-12-18(27)23-13-7-9-14(29-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyAERUTLUIMABFOO-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.62
Rot. Bonds8

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

2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126332466) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126332466
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1
InChIInChI=1S/C20H20FN5O3S/c1-26-17(11-22-19(28)15-5-3-4-6-16(15)21)24-25-20(26)30-12-18(27)23-13-7-9-14(29-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyAERUTLUIMABFOO-UHFFFAOYSA-N
XLogP2.62
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

2-fluoro-N-[[4-methyl-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 17019494
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826676
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4539605
2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4555019
2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4543402
4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5138022
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126350000
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 1296249
2-(4-methoxyphenyl)-N-[[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126182110
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 2207272
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912292

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126332466) is 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1.
What is the InChIKey of 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is AERUTLUIMABFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-26-17(11-22-19(28)15-5-3-4-6-16(15)21)24-25-20(26)30-12-18(27)23-13-7-9-14(29-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 429.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126332466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).