N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine

C13H17N5O2 — CID 66205701

IUPACN-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2cc(C)c(C)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C13H17N5O2/c1-4-14-7-11-8-17(16-15-11)12-5-9(2)10(3)6-13(12)18(19)20/h5-6,8,14H,4,7H2,1-3H3
InChIKeyVTVZDLNWLUNWBG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.90
Rot. Bonds5

About N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine

N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66205701) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
PubChem CID66205701
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2cc(C)c(C)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C13H17N5O2/c1-4-14-7-11-8-17(16-15-11)12-5-9(2)10(3)6-13(12)18(19)20/h5-6,8,14H,4,7H2,1-3H3
InChIKeyVTVZDLNWLUNWBG-UHFFFAOYSA-N
XLogP1.90
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.90
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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Related Compounds

N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
CID 104668362
N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
CID 66205884
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205688
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine (CID 66205701) is N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2cc(C)c(C)cc2[N+](=O)[O-])nn1.
What is the InChIKey of N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is VTVZDLNWLUNWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-4-14-7-11-8-17(16-15-11)12-5-9(2)10(3)6-13(12)18(19)20/h5-6,8,14H,4,7H2,1-3H3.
What are the key properties of N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine?
N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 275.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66205701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).