methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H20FN5O4S — CID 3356106

IUPACmethyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C21H20FN5O4S/c1-27-17(11-23-19(29)13-7-9-14(22)10-8-13)25-26-21(27)32-12-18(28)24-16-6-4-3-5-15(16)20(30)31-2/h3-10H,11-12H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyPEVDDHNRFYEGFW-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.40
Rot. Bonds8

About methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3356106) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3356106
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Namemethyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C21H20FN5O4S/c1-27-17(11-23-19(29)13-7-9-14(22)10-8-13)25-26-21(27)32-12-18(28)24-16-6-4-3-5-15(16)20(30)31-2/h3-10H,11-12H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyPEVDDHNRFYEGFW-UHFFFAOYSA-N
XLogP2.40
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3356106) is methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)n1C.
What is the InChIKey of methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PEVDDHNRFYEGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c1-27-17(11-23-19(29)13-7-9-14(22)10-8-13)25-26-21(27)32-12-18(28)24-16-6-4-3-5-15(16)20(30)31-2/h3-10H,11-12H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 457.49 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[[(4-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3356106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).