methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate

C16H20N4O4 — CID 178054633

IUPACmethyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cc(CNC(=O)OC(C)(C)C)nn2)c1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)17-9-12-10-20(19-18-12)13-7-5-6-11(8-13)14(21)23-4/h5-8,10H,9H2,1-4H3,(H,17,22)
InChIKeyLXPKUOYCGRBBPX-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate

methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate (PubChem CID 178054633) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
PubChem CID178054633
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cc(CNC(=O)OC(C)(C)C)nn2)c1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)17-9-12-10-20(19-18-12)13-7-5-6-11(8-13)14(21)23-4/h5-8,10H,9H2,1-4H3,(H,17,22)
InChIKeyLXPKUOYCGRBBPX-UHFFFAOYSA-N
XLogP2.08
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate (CID 178054633) is methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate is COC(=O)c1cccc(-n2cc(CNC(=O)OC(C)(C)C)nn2)c1.
What is the InChIKey of methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate?
The InChIKey is LXPKUOYCGRBBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)17-9-12-10-20(19-18-12)13-7-5-6-11(8-13)14(21)23-4/h5-8,10H,9H2,1-4H3,(H,17,22).
What are the key properties of methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate?
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate has a molecular weight of 332.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate is sourced from PubChem (CID 178054633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).