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

C13H15F3N4 — CID 53264483

IUPACN-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCCc1n[nH]c(CCNc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H15F3N4/c1-2-11-18-12(20-19-11)7-8-17-10-5-3-9(4-6-10)13(14,15)16/h3-6,17H,2,7-8H2,1H3,(H,18,19,20)
InChIKeySKIHKCSYDDVIOM-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.04
Rot. Bonds5

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

N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 53264483) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID53264483
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC NameN-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCCc1n[nH]c(CCNc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H15F3N4/c1-2-11-18-12(20-19-11)7-8-17-10-5-3-9(4-6-10)13(14,15)16/h3-6,17H,2,7-8H2,1H3,(H,18,19,20)
InChIKeySKIHKCSYDDVIOM-UHFFFAOYSA-N
XLogP3.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline (CID 53264483) is N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline is CCc1n[nH]c(CCNc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is SKIHKCSYDDVIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-2-11-18-12(20-19-11)7-8-17-10-5-3-9(4-6-10)13(14,15)16/h3-6,17H,2,7-8H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 284.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 53264483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).