methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate

C16H16F3N5O3 — CID 171701463

IUPACmethyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C16H16F3N5O3/c1-27-14(26)10-2-4-11(5-3-10)20-13(25)9-23-6-7-24-12(8-23)21-22-15(24)16(17,18)19/h2-5H,6-9H2,1H3,(H,20,25)
InChIKeyCGVJHDUQWPGIFG-UHFFFAOYSA-N
MW383.33 g/mol
LogP1.54
Rot. Bonds4

About methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate (PubChem CID 171701463) has the molecular formula C16H16F3N5O3 and a molecular weight of 383.33 g/mol. Its IUPAC name is methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate
PubChem CID171701463
Molecular FormulaC16H16F3N5O3
Molecular Weight383.33 g/mol
Exact Mass383.12
IUPAC Namemethyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C16H16F3N5O3/c1-27-14(26)10-2-4-11(5-3-10)20-13(25)9-23-6-7-24-12(8-23)21-22-15(24)16(17,18)19/h2-5H,6-9H2,1H3,(H,20,25)
InChIKeyCGVJHDUQWPGIFG-UHFFFAOYSA-N
XLogP1.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

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CID 8760683
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
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methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
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methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate
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CID 16898030
methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
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4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate (CID 171701463) is methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCn3c(nnc3C(F)(F)F)C2)cc1.
What is the InChIKey of methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate?
The InChIKey is CGVJHDUQWPGIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3/c1-27-14(26)10-2-4-11(5-3-10)20-13(25)9-23-6-7-24-12(8-23)21-22-15(24)16(17,18)19/h2-5H,6-9H2,1H3,(H,20,25).
What are the key properties of methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate has a molecular weight of 383.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate is sourced from PubChem (CID 171701463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).