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

C12H18F3N5S — CID 64574755

IUPAC[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine
SMILESNCC1(N2CCn3c(nnc3C(F)(F)F)C2)CCCSC1
InChIInChI=1S/C12H18F3N5S/c13-12(14,15)10-18-17-9-6-19(3-4-20(9)10)11(7-16)2-1-5-21-8-11/h1-8,16H2
InChIKeyCVVQESJRQDNRDX-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.34
Rot. Bonds2

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

[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine (PubChem CID 64574755) has the molecular formula C12H18F3N5S and a molecular weight of 321.37 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine
PubChem CID64574755
Molecular FormulaC12H18F3N5S
Molecular Weight321.37 g/mol
Exact Mass321.12
IUPAC Name[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine
SMILESNCC1(N2CCn3c(nnc3C(F)(F)F)C2)CCCSC1
InChIInChI=1S/C12H18F3N5S/c13-12(14,15)10-18-17-9-6-19(3-4-20(9)10)11(7-16)2-1-5-21-8-11/h1-8,16H2
InChIKeyCVVQESJRQDNRDX-UHFFFAOYSA-N
XLogP1.34
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.34
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]thian-3-yl]methanamine?
The IUPAC name of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine (CID 64574755) is [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-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]thian-3-yl]methanamine?
The canonical SMILES for [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine is NCC1(N2CCn3c(nnc3C(F)(F)F)C2)CCCSC1.
What is the InChIKey of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine?
The InChIKey is CVVQESJRQDNRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5S/c13-12(14,15)10-18-17-9-6-19(3-4-20(9)10)11(7-16)2-1-5-21-8-11/h1-8,16H2.
What are the key properties of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine?
[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thian-3-yl]methanamine has a molecular weight of 321.37 g/mol, XLogP of 1.34, 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]thian-3-yl]methanamine is sourced from PubChem (CID 64574755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).