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

C11H16F3N5S — CID 64574944

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine
SMILESNCC1(N2CCn3c(nnc3C(F)(F)F)C2)CCSC1
InChIInChI=1S/C11H16F3N5S/c12-11(13,14)9-17-16-8-5-18(2-3-19(8)9)10(6-15)1-4-20-7-10/h1-7,15H2
InChIKeyBPOFVWQGQDTXBZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.95
Rot. Bonds2

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

[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine (PubChem CID 64574944) has the molecular formula C11H16F3N5S and a molecular weight of 307.35 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine
PubChem CID64574944
Molecular FormulaC11H16F3N5S
Molecular Weight307.35 g/mol
Exact Mass307.11
IUPAC Name[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine
SMILESNCC1(N2CCn3c(nnc3C(F)(F)F)C2)CCSC1
InChIInChI=1S/C11H16F3N5S/c12-11(13,14)9-17-16-8-5-18(2-3-19(8)9)10(6-15)1-4-20-7-10/h1-7,15H2
InChIKeyBPOFVWQGQDTXBZ-UHFFFAOYSA-N
XLogP0.95
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine?
The IUPAC name of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine (CID 64574944) is [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine.
What is the SMILES notation for [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine?
The canonical SMILES for [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine is NCC1(N2CCn3c(nnc3C(F)(F)F)C2)CCSC1.
What is the InChIKey of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine?
The InChIKey is BPOFVWQGQDTXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5S/c12-11(13,14)9-17-16-8-5-18(2-3-19(8)9)10(6-15)1-4-20-7-10/h1-7,15H2.
What are the key properties of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine?
[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine has a molecular weight of 307.35 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-yl]methanamine is sourced from PubChem (CID 64574944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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