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

C10H9F3N4O — CID 21298114

IUPAC4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline
SMILESCn1nc(C(F)(F)F)nc1Oc1ccc(N)cc1
InChIInChI=1S/C10H9F3N4O/c1-17-9(15-8(16-17)10(11,12)13)18-7-4-2-6(14)3-5-7/h2-5H,14H2,1H3
InChIKeyHQFVDEUSNKEECO-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.21
Rot. Bonds2

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

4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline (PubChem CID 21298114) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline.

Molecular Properties

Compound Name4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline
PubChem CID21298114
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline
SMILESCn1nc(C(F)(F)F)nc1Oc1ccc(N)cc1
InChIInChI=1S/C10H9F3N4O/c1-17-9(15-8(16-17)10(11,12)13)18-7-4-2-6(14)3-5-7/h2-5H,14H2,1H3
InChIKeyHQFVDEUSNKEECO-UHFFFAOYSA-N
XLogP2.21
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline?
The IUPAC name of 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline (CID 21298114) is 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline.
What is the SMILES notation for 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline?
The canonical SMILES for 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline is Cn1nc(C(F)(F)F)nc1Oc1ccc(N)cc1.
What is the InChIKey of 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline?
The InChIKey is HQFVDEUSNKEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-17-9(15-8(16-17)10(11,12)13)18-7-4-2-6(14)3-5-7/h2-5H,14H2,1H3.
What are the key properties of 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline?
4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline has a molecular weight of 258.20 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxy]aniline is sourced from PubChem (CID 21298114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).