N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

C14H17F3N4 — CID 43702841

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NC(C)c1nncn1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N4/c1-9(19-10(2)13-20-18-8-21(13)3)11-4-6-12(7-5-11)14(15,16)17/h4-10,19H,1-3H3
InChIKeyLBVYLYRHAVVRIS-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.25
Rot. Bonds4

About N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 43702841) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID43702841
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NC(C)c1nncn1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N4/c1-9(19-10(2)13-20-18-8-21(13)3)11-4-6-12(7-5-11)14(15,16)17/h4-10,19H,1-3H3
InChIKeyLBVYLYRHAVVRIS-UHFFFAOYSA-N
XLogP3.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 43702841) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is CC(NC(C)c1nncn1C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is LBVYLYRHAVVRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-9(19-10(2)13-20-18-8-21(13)3)11-4-6-12(7-5-11)14(15,16)17/h4-10,19H,1-3H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 298.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 43702841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).