4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline

C17H12F6N4 — CID 155581622

IUPAC4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
SMILESCc1cc(-c2ncn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)ccc1N
InChIInChI=1S/C17H12F6N4/c1-9-4-10(2-3-14(9)24)15-25-8-27(26-15)13-6-11(16(18,19)20)5-12(7-13)17(21,22)23/h2-8H,24H2,1H3
InChIKeyQZXUEXYEWBAESG-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.86
Rot. Bonds2

About 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline

4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline (PubChem CID 155581622) has the molecular formula C17H12F6N4 and a molecular weight of 386.30 g/mol. Its IUPAC name is 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
PubChem CID155581622
Molecular FormulaC17H12F6N4
Molecular Weight386.30 g/mol
Exact Mass386.10
IUPAC Name4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
SMILESCc1cc(-c2ncn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)ccc1N
InChIInChI=1S/C17H12F6N4/c1-9-4-10(2-3-14(9)24)15-25-8-27(26-15)13-6-11(16(18,19)20)5-12(7-13)17(21,22)23/h2-8H,24H2,1H3
InChIKeyQZXUEXYEWBAESG-UHFFFAOYSA-N
XLogP4.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline?
The IUPAC name of 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline (CID 155581622) is 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline.
What is the SMILES notation for 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline?
The canonical SMILES for 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline is Cc1cc(-c2ncn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)ccc1N.
What is the InChIKey of 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline?
The InChIKey is QZXUEXYEWBAESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4/c1-9-4-10(2-3-14(9)24)15-25-8-27(26-15)13-6-11(16(18,19)20)5-12(7-13)17(21,22)23/h2-8H,24H2,1H3.
What are the key properties of 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline?
4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline has a molecular weight of 386.30 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline is sourced from PubChem (CID 155581622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).