3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline

C11H13N5O2 — CID 80857180

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(-n2nc(C)nc2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-7-13-8(2)15(14-7)10-6-4-5-9(12-3)11(10)16(17)18/h4-6,12H,1-3H3
InChIKeyVTSKYVITXRGKNB-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.83
Rot. Bonds3

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline (PubChem CID 80857180) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline
PubChem CID80857180
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(-n2nc(C)nc2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-7-13-8(2)15(14-7)10-6-4-5-9(12-3)11(10)16(17)18/h4-6,12H,1-3H3
InChIKeyVTSKYVITXRGKNB-UHFFFAOYSA-N
XLogP1.83
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline (CID 80857180) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline is CNc1cccc(-n2nc(C)nc2C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline?
The InChIKey is VTSKYVITXRGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7-13-8(2)15(14-7)10-6-4-5-9(12-3)11(10)16(17)18/h4-6,12H,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline has a molecular weight of 247.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 80857180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).