N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide

C17H22N4O2 — CID 46987909

IUPACN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1cccc(C(=O)NCCc2nncn2CC)c1
InChIInChI=1S/C17H22N4O2/c1-4-21-12-19-20-16(21)8-9-18-17(22)14-6-5-7-15(10-14)23-11-13(2)3/h5-7,10,12H,2,4,8-9,11H2,1,3H3,(H,18,22)
InChIKeyLTXOQDKEPMJMHX-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.23
Rot. Bonds8

About N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide

N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide (PubChem CID 46987909) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide
PubChem CID46987909
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1cccc(C(=O)NCCc2nncn2CC)c1
InChIInChI=1S/C17H22N4O2/c1-4-21-12-19-20-16(21)8-9-18-17(22)14-6-5-7-15(10-14)23-11-13(2)3/h5-7,10,12H,2,4,8-9,11H2,1,3H3,(H,18,22)
InChIKeyLTXOQDKEPMJMHX-UHFFFAOYSA-N
XLogP2.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 17133083
3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 86935598
3-(2-amino-6-methylpyrimidin-4-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 118775753
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
CID 56884659
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71998642
3-(2-methylprop-2-enoxy)-N-phenylbenzamide
CID 17133045
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 131905838
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
N-[(2-chlorophenyl)methyl]-3-(2-methylprop-2-enoxy)benzamide
CID 17194215
3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699494
N-(2,5-dimethylphenyl)-3-(2-methylprop-2-enoxy)benzamide
CID 17133060
N-(2-methylprop-2-enyl)-3-propoxybenzamide
CID 114618945

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide?
The IUPAC name of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide (CID 46987909) is N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide.
What is the SMILES notation for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide?
The canonical SMILES for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide is C=C(C)COc1cccc(C(=O)NCCc2nncn2CC)c1.
What is the InChIKey of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide?
The InChIKey is LTXOQDKEPMJMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-21-12-19-20-16(21)8-9-18-17(22)14-6-5-7-15(10-14)23-11-13(2)3/h5-7,10,12H,2,4,8-9,11H2,1,3H3,(H,18,22).
What are the key properties of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide?
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide has a molecular weight of 314.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylprop-2-enoxy)benzamide is sourced from PubChem (CID 46987909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).