2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline

C11H13N5O3 — CID 55107302

IUPAC2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
SMILESCOCCn1cnnc1-c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H13N5O3/c1-19-5-4-15-7-13-14-11(15)9-6-8(16(17)18)2-3-10(9)12/h2-3,6-7H,4-5,12H2,1H3
InChIKeyMJNPYRGTKPRAPD-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.08
Rot. Bonds5

About 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline

2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline (PubChem CID 55107302) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
PubChem CID55107302
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
SMILESCOCCn1cnnc1-c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H13N5O3/c1-19-5-4-15-7-13-14-11(15)9-6-8(16(17)18)2-3-10(9)12/h2-3,6-7H,4-5,12H2,1H3
InChIKeyMJNPYRGTKPRAPD-UHFFFAOYSA-N
XLogP1.08
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline?
The IUPAC name of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline (CID 55107302) is 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline.
What is the SMILES notation for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline?
The canonical SMILES for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline is COCCn1cnnc1-c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline?
The InChIKey is MJNPYRGTKPRAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-19-5-4-15-7-13-14-11(15)9-6-8(16(17)18)2-3-10(9)12/h2-3,6-7H,4-5,12H2,1H3.
What are the key properties of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline?
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline has a molecular weight of 263.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline is sourced from PubChem (CID 55107302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).