N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine

C11H13N5O2 — CID 66205884

IUPACN-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
SMILESCNCc1cn(-c2ccc([N+](=O)[O-])cc2C)nn1
InChIInChI=1S/C11H13N5O2/c1-8-5-10(16(17)18)3-4-11(8)15-7-9(6-12-2)13-14-15/h3-5,7,12H,6H2,1-2H3
InChIKeyFEGUXAWVQYIOHV-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.20
Rot. Bonds4

About N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine

N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 66205884) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
PubChem CID66205884
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
SMILESCNCc1cn(-c2ccc([N+](=O)[O-])cc2C)nn1
InChIInChI=1S/C11H13N5O2/c1-8-5-10(16(17)18)3-4-11(8)15-7-9(6-12-2)13-14-15/h3-5,7,12H,6H2,1-2H3
InChIKeyFEGUXAWVQYIOHV-UHFFFAOYSA-N
XLogP1.20
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.20
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 N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine (CID 66205884) is N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine is CNCc1cn(-c2ccc([N+](=O)[O-])cc2C)nn1.
What is the InChIKey of N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is FEGUXAWVQYIOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8-5-10(16(17)18)3-4-11(8)15-7-9(6-12-2)13-14-15/h3-5,7,12H,6H2,1-2H3.
What are the key properties of N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine?
N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 247.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 66205884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).