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

C14H17F3N4 — CID 53264453

IUPACN-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCC(C)c1n[nH]c(CCNc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H17F3N4/c1-9(2)13-19-12(20-21-13)6-7-18-11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,18H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyHZFJBSMAFDHJIW-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.60
Rot. Bonds5

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

N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (PubChem CID 53264453) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
PubChem CID53264453
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC NameN-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCC(C)c1n[nH]c(CCNc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H17F3N4/c1-9(2)13-19-12(20-21-13)6-7-18-11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,18H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyHZFJBSMAFDHJIW-UHFFFAOYSA-N
XLogP3.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (CID 53264453) is N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is CC(C)c1n[nH]c(CCNc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is HZFJBSMAFDHJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-9(2)13-19-12(20-21-13)6-7-18-11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,18H,6-7H2,1-2H3,(H,19,20,21).
What are the key properties of N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline has a molecular weight of 298.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 53264453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).