[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine

C12H14F3N5S — CID 107557012

IUPAC[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine
SMILESNCc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)s1
InChIInChI=1S/C12H14F3N5S/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)6-9-2-1-8(5-16)21-9/h1-2H,3-7,16H2
InChIKeyGDNRYFSUQWHDGL-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.83
Rot. Bonds3

About [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine

[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine (PubChem CID 107557012) has the molecular formula C12H14F3N5S and a molecular weight of 317.34 g/mol. Its IUPAC name is [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine
PubChem CID107557012
Molecular FormulaC12H14F3N5S
Molecular Weight317.34 g/mol
Exact Mass317.09
IUPAC Name[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine
SMILESNCc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)s1
InChIInChI=1S/C12H14F3N5S/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)6-9-2-1-8(5-16)21-9/h1-2H,3-7,16H2
InChIKeyGDNRYFSUQWHDGL-UHFFFAOYSA-N
XLogP1.83
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine?
The IUPAC name of [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine (CID 107557012) is [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine.
What is the SMILES notation for [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine?
The canonical SMILES for [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine is NCc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)s1.
What is the InChIKey of [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine?
The InChIKey is GDNRYFSUQWHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)6-9-2-1-8(5-16)21-9/h1-2H,3-7,16H2.
What are the key properties of [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine?
[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine has a molecular weight of 317.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiophen-2-yl]methanamine is sourced from PubChem (CID 107557012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).