benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate

C19H18N4O3 — CID 122193647

IUPACbenzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESO=C(Cn1cc(C(=O)OCc2ccccc2)nn1)NCc1ccccc1
InChIInChI=1S/C19H18N4O3/c24-18(20-11-15-7-3-1-4-8-15)13-23-12-17(21-22-23)19(25)26-14-16-9-5-2-6-10-16/h1-10,12H,11,13-14H2,(H,20,24)
InChIKeyMBLCWUIGZTUZML-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.95
Rot. Bonds7

About benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate

benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 122193647) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID122193647
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Namebenzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESO=C(Cn1cc(C(=O)OCc2ccccc2)nn1)NCc1ccccc1
InChIInChI=1S/C19H18N4O3/c24-18(20-11-15-7-3-1-4-8-15)13-23-12-17(21-22-23)19(25)26-14-16-9-5-2-6-10-16/h1-10,12H,11,13-14H2,(H,20,24)
InChIKeyMBLCWUIGZTUZML-UHFFFAOYSA-N
XLogP1.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate (CID 122193647) is benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate is O=C(Cn1cc(C(=O)OCc2ccccc2)nn1)NCc1ccccc1.
What is the InChIKey of benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is MBLCWUIGZTUZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-18(20-11-15-7-3-1-4-8-15)13-23-12-17(21-22-23)19(25)26-14-16-9-5-2-6-10-16/h1-10,12H,11,13-14H2,(H,20,24).
What are the key properties of benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate?
benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 122193647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).