[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine

C11H10F3N5O3 — CID 94937935

IUPAC[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nnc(CN)c1C(F)(F)F
InChIInChI=1S/C11H10F3N5O3/c1-22-9-3-2-6(19(20)21)4-8(9)18-10(11(12,13)14)7(5-15)16-17-18/h2-4H,5,15H2,1H3
InChIKeyNKGFOGTZNSVACX-UHFFFAOYSA-N
MW317.23 g/mol
LogP1.66
Rot. Bonds4

About [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine

[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine (PubChem CID 94937935) has the molecular formula C11H10F3N5O3 and a molecular weight of 317.23 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
PubChem CID94937935
Molecular FormulaC11H10F3N5O3
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC Name[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nnc(CN)c1C(F)(F)F
InChIInChI=1S/C11H10F3N5O3/c1-22-9-3-2-6(19(20)21)4-8(9)18-10(11(12,13)14)7(5-15)16-17-18/h2-4H,5,15H2,1H3
InChIKeyNKGFOGTZNSVACX-UHFFFAOYSA-N
XLogP1.66
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
CID 82197517
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazol-4-amine
CID 79508505
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381116
3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline
CID 94971700
[1-(2,5-dimethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82198669
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
CID 82197730
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
1-(2-methoxy-5-nitrophenyl)-4-propylpiperazine
CID 167339797
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine (CID 94937935) is [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine is COc1ccc([N+](=O)[O-])cc1-n1nnc(CN)c1C(F)(F)F.
What is the InChIKey of [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine?
The InChIKey is NKGFOGTZNSVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3/c1-22-9-3-2-6(19(20)21)4-8(9)18-10(11(12,13)14)7(5-15)16-17-18/h2-4H,5,15H2,1H3.
What are the key properties of [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine?
[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine has a molecular weight of 317.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94937935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).