methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate

C13H14N4O5 — CID 10063735

IUPACmethyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1nc(-c2ccccc2[N+](=O)[O-])nn1C
InChIInChI=1S/C13H14N4O5/c1-8(12(18)21-3)22-13-14-11(15-16(13)2)9-6-4-5-7-10(9)17(19)20/h4-8H,1-3H3
InChIKeyYNQCWDKTZDRJPS-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.33
Rot. Bonds5

About methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate

methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate (PubChem CID 10063735) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate
PubChem CID10063735
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Namemethyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1nc(-c2ccccc2[N+](=O)[O-])nn1C
InChIInChI=1S/C13H14N4O5/c1-8(12(18)21-3)22-13-14-11(15-16(13)2)9-6-4-5-7-10(9)17(19)20/h4-8H,1-3H3
InChIKeyYNQCWDKTZDRJPS-UHFFFAOYSA-N
XLogP1.33
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate (CID 10063735) is methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate is COC(=O)C(C)Oc1nc(-c2ccccc2[N+](=O)[O-])nn1C.
What is the InChIKey of methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate?
The InChIKey is YNQCWDKTZDRJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-8(12(18)21-3)22-13-14-11(15-16(13)2)9-6-4-5-7-10(9)17(19)20/h4-8H,1-3H3.
What are the key properties of methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate?
methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate has a molecular weight of 306.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate is sourced from PubChem (CID 10063735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).