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

C10H8F3N5OS — CID 64578698

IUPAC2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1
InChIInChI=1S/C10H8F3N5OS/c11-10(12,13)8-16-15-7-4-17(1-2-18(7)8)9-14-3-6(5-19)20-9/h3,5H,1-2,4H2
InChIKeyMARUWJFWZDYTRS-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.59
Rot. Bonds2

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

2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 64578698) has the molecular formula C10H8F3N5OS and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID64578698
Molecular FormulaC10H8F3N5OS
Molecular Weight303.27 g/mol
Exact Mass303.04
IUPAC Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1
InChIInChI=1S/C10H8F3N5OS/c11-10(12,13)8-16-15-7-4-17(1-2-18(7)8)9-14-3-6(5-19)20-9/h3,5H,1-2,4H2
InChIKeyMARUWJFWZDYTRS-UHFFFAOYSA-N
XLogP1.59
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde (CID 64578698) is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1.
What is the InChIKey of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is MARUWJFWZDYTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5OS/c11-10(12,13)8-16-15-7-4-17(1-2-18(7)8)9-14-3-6(5-19)20-9/h3,5H,1-2,4H2.
What are the key properties of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde?
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 303.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 64578698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).