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

C10H7ClF3N5OS — CID 80690312

IUPAC4-chloro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCn3c(nnc3C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C10H7ClF3N5OS/c11-7-5(4-20)21-9(15-7)18-1-2-19-6(3-18)16-17-8(19)10(12,13)14/h4H,1-3H2
InChIKeyWDDOXFSIRNQOEW-UHFFFAOYSA-N
MW337.71 g/mol
LogP2.24
Rot. Bonds2

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

4-chloro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 80690312) has the molecular formula C10H7ClF3N5OS and a molecular weight of 337.71 g/mol. Its IUPAC name is 4-chloro-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 Name4-chloro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID80690312
Molecular FormulaC10H7ClF3N5OS
Molecular Weight337.71 g/mol
Exact Mass337.00
IUPAC Name4-chloro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCn3c(nnc3C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C10H7ClF3N5OS/c11-7-5(4-20)21-9(15-7)18-1-2-19-6(3-18)16-17-8(19)10(12,13)14/h4H,1-3H2
InChIKeyWDDOXFSIRNQOEW-UHFFFAOYSA-N
XLogP2.24
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 52.24
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 4-chloro-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 4-chloro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde (CID 80690312) is 4-chloro-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 4-chloro-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 4-chloro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CCn3c(nnc3C(F)(F)F)C2)nc1Cl.
What is the InChIKey of 4-chloro-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 WDDOXFSIRNQOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N5OS/c11-7-5(4-20)21-9(15-7)18-1-2-19-6(3-18)16-17-8(19)10(12,13)14/h4H,1-3H2.
What are the key properties of 4-chloro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carbaldehyde?
4-chloro-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 337.71 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-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 80690312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).