(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide

C16H19N5O2 — CID 24503428

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESCNC(=O)CN(C)C(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H19N5O2/c1-17-15(22)12-20(2)16(23)9-8-14-11-21(19-18-14)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,17,22)/b9-8+
InChIKeyHOTOFEACKWXLMF-CMDGGOBGSA-N
MW313.36 g/mol
LogP0.54
Rot. Bonds6

About (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 24503428) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
PubChem CID24503428
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESCNC(=O)CN(C)C(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H19N5O2/c1-17-15(22)12-20(2)16(23)9-8-14-11-21(19-18-14)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,17,22)/b9-8+
InChIKeyHOTOFEACKWXLMF-CMDGGOBGSA-N
XLogP0.54
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide (CID 24503428) is (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide is CNC(=O)CN(C)C(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is HOTOFEACKWXLMF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-17-15(22)12-20(2)16(23)9-8-14-11-21(19-18-14)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,17,22)/b9-8+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 313.36 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 24503428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).