methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate

C18H16FN4O3S+ — CID 4202772

IUPACmethyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc[nH][n+]2-c2ccccc2)ccc1F
InChIInChI=1S/C18H15FN4O3S/c1-26-17(25)14-9-12(7-8-15(14)19)22-16(24)10-27-18-20-11-21-23(18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,22,24)/p+1
InChIKeyQQLBPUVYSRUDBR-UHFFFAOYSA-O
MW387.42 g/mol
LogP2.34
Rot. Bonds6

About methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 4202772) has the molecular formula C18H16FN4O3S+ and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID4202772
Molecular FormulaC18H16FN4O3S+
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Namemethyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc[nH][n+]2-c2ccccc2)ccc1F
InChIInChI=1S/C18H15FN4O3S/c1-26-17(25)14-9-12(7-8-15(14)19)22-16(24)10-27-18-20-11-21-23(18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,22,24)/p+1
InChIKeyQQLBPUVYSRUDBR-UHFFFAOYSA-O
XLogP2.34
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
CID 3691695
2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 3990950
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
CID 3647929
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
methyl 2-fluoro-5-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 25480937
methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate
CID 3424078
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 3315835
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
CID 79286322
methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate
CID 166226359
methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
CID 60849582

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate (CID 4202772) is methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CSc2nc[nH][n+]2-c2ccccc2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is QQLBPUVYSRUDBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15FN4O3S/c1-26-17(25)14-9-12(7-8-15(14)19)22-16(24)10-27-18-20-11-21-23(18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,22,24)/p+1.
What are the key properties of methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 387.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4202772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).