2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole

C24H28N4O4 — CID 157323853

IUPAC2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole
SMILESC#CCOc1ccc(C)c(CC)c1.CCc1cc(OCc2cn(C)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3.C12H14O/c1-3-9-6-11(4-5-12(9)16(17)18)19-8-10-7-15(2)14-13-10;1-4-8-13-12-7-6-10(3)11(5-2)9-12/h4-7H,3,8H2,1-2H3;1,6-7,9H,5,8H2,2-3H3
InChIKeyBEMDSUGHZCINHN-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.43
Rot. Bonds8

About 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole

2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole (PubChem CID 157323853) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole.

Molecular Properties

Compound Name2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole
PubChem CID157323853
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole
SMILESC#CCOc1ccc(C)c(CC)c1.CCc1cc(OCc2cn(C)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3.C12H14O/c1-3-9-6-11(4-5-12(9)16(17)18)19-8-10-7-15(2)14-13-10;1-4-8-13-12-7-6-10(3)11(5-2)9-12/h4-7H,3,8H2,1-2H3;1,6-7,9H,5,8H2,2-3H3
InChIKeyBEMDSUGHZCINHN-UHFFFAOYSA-N
XLogP4.43
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole?
The IUPAC name of 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole (CID 157323853) is 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole.
What is the SMILES notation for 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole?
The canonical SMILES for 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole is C#CCOc1ccc(C)c(CC)c1.CCc1cc(OCc2cn(C)nn2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole?
The InChIKey is BEMDSUGHZCINHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3.C12H14O/c1-3-9-6-11(4-5-12(9)16(17)18)19-8-10-7-15(2)14-13-10;1-4-8-13-12-7-6-10(3)11(5-2)9-12/h4-7H,3,8H2,1-2H3;1,6-7,9H,5,8H2,2-3H3.
What are the key properties of 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole?
2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole has a molecular weight of 436.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole is sourced from PubChem (CID 157323853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).