N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline

C15H19F3N4 — CID 53264454

IUPACN-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1n[nH]c(CCNc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H19F3N4/c1-14(2,3)13-20-12(21-22-13)7-8-19-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,19H,7-8H2,1-3H3,(H,20,21,22)
InChIKeyOEYNTTQHFQNOOH-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.78
Rot. Bonds4

About N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline

N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (PubChem CID 53264454) has the molecular formula C15H19F3N4 and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
PubChem CID53264454
Molecular FormulaC15H19F3N4
Molecular Weight312.34 g/mol
Exact Mass312.16
IUPAC NameN-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1n[nH]c(CCNc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H19F3N4/c1-14(2,3)13-20-12(21-22-13)7-8-19-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,19H,7-8H2,1-3H3,(H,20,21,22)
InChIKeyOEYNTTQHFQNOOH-UHFFFAOYSA-N
XLogP3.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (CID 53264454) is N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is CC(C)(C)c1n[nH]c(CCNc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is OEYNTTQHFQNOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4/c1-14(2,3)13-20-12(21-22-13)7-8-19-11-6-4-5-10(9-11)15(16,17)18/h4-6,9,19H,7-8H2,1-3H3,(H,20,21,22).
What are the key properties of N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline has a molecular weight of 312.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 53264454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).