N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine

C13H15F3N4O — CID 64548302

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESCC(NCCc1ncn[nH]1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N4O/c1-9(17-7-6-12-18-8-19-20-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-5,8-9,17H,6-7H2,1H3,(H,18,19,20)
InChIKeyAMQVAAJLTUMOHR-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.60
Rot. Bonds6

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 64548302) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
PubChem CID64548302
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESCC(NCCc1ncn[nH]1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N4O/c1-9(17-7-6-12-18-8-19-20-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-5,8-9,17H,6-7H2,1H3,(H,18,19,20)
InChIKeyAMQVAAJLTUMOHR-UHFFFAOYSA-N
XLogP2.60
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548047
N-[1-(4-propan-2-yloxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548241
1-naphthalen-2-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548139
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 64546842
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 106395308
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pentan-1-amine
CID 63452559
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379
5-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pentan-2-ol
CID 107270306
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 43195719

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine (CID 64548302) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine is CC(NCCc1ncn[nH]1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is AMQVAAJLTUMOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-9(17-7-6-12-18-8-19-20-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-5,8-9,17H,6-7H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 300.28 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 64548302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).