2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine

C14H14F3N7 — CID 56722274

IUPAC2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine
SMILESCc1nc(-c2cn(CCN)nn2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H14F3N7/c1-9-19-13(12-8-23(7-6-18)22-20-12)24(21-9)11-4-2-10(3-5-11)14(15,16)17/h2-5,8H,6-7,18H2,1H3
InChIKeyMABFQOCDCZQXDE-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.81
Rot. Bonds4

About 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine

2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine (PubChem CID 56722274) has the molecular formula C14H14F3N7 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine
PubChem CID56722274
Molecular FormulaC14H14F3N7
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Name2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine
SMILESCc1nc(-c2cn(CCN)nn2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H14F3N7/c1-9-19-13(12-8-23(7-6-18)22-20-12)24(21-9)11-4-2-10(3-5-11)14(15,16)17/h2-5,8H,6-7,18H2,1H3
InChIKeyMABFQOCDCZQXDE-UHFFFAOYSA-N
XLogP1.81
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine (CID 56722274) is 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine is Cc1nc(-c2cn(CCN)nn2)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine?
The InChIKey is MABFQOCDCZQXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N7/c1-9-19-13(12-8-23(7-6-18)22-20-12)24(21-9)11-4-2-10(3-5-11)14(15,16)17/h2-5,8H,6-7,18H2,1H3.
What are the key properties of 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine?
2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine has a molecular weight of 337.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]triazol-1-yl]ethanamine is sourced from PubChem (CID 56722274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).