2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline

C11H11F3N4O — CID 168859207

IUPAC2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1c(N)cccc1-c1nc(C(F)(F)F)n(C)n1
InChIInChI=1S/C11H11F3N4O/c1-18-10(11(12,13)14)16-9(17-18)6-4-3-5-7(15)8(6)19-2/h3-5H,15H2,1-2H3
InChIKeyDUOMCUNIOXPBAG-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.09
Rot. Bonds2

About 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline

2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 168859207) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID168859207
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1c(N)cccc1-c1nc(C(F)(F)F)n(C)n1
InChIInChI=1S/C11H11F3N4O/c1-18-10(11(12,13)14)16-9(17-18)6-4-3-5-7(15)8(6)19-2/h3-5H,15H2,1-2H3
InChIKeyDUOMCUNIOXPBAG-UHFFFAOYSA-N
XLogP2.09
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline (CID 168859207) is 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline is COc1c(N)cccc1-c1nc(C(F)(F)F)n(C)n1.
What is the InChIKey of 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is DUOMCUNIOXPBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O/c1-18-10(11(12,13)14)16-9(17-18)6-4-3-5-7(15)8(6)19-2/h3-5H,15H2,1-2H3.
What are the key properties of 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 272.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 168859207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).