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

C10H9ClF3N5S — CID 64579598

IUPAC4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole
SMILESFC(F)(F)c1nnc2n1CCN(c1nc(CCl)cs1)C2
InChIInChI=1S/C10H9ClF3N5S/c11-3-6-5-20-9(15-6)18-1-2-19-7(4-18)16-17-8(19)10(12,13)14/h5H,1-4H2
InChIKeyPVRIMUFEEAIJHA-UHFFFAOYSA-N
MW323.73 g/mol
LogP2.51
Rot. Bonds2

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

4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole (PubChem CID 64579598) has the molecular formula C10H9ClF3N5S and a molecular weight of 323.73 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole
PubChem CID64579598
Molecular FormulaC10H9ClF3N5S
Molecular Weight323.73 g/mol
Exact Mass323.02
IUPAC Name4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole
SMILESFC(F)(F)c1nnc2n1CCN(c1nc(CCl)cs1)C2
InChIInChI=1S/C10H9ClF3N5S/c11-3-6-5-20-9(15-6)18-1-2-19-7(4-18)16-17-8(19)10(12,13)14/h5H,1-4H2
InChIKeyPVRIMUFEEAIJHA-UHFFFAOYSA-N
XLogP2.51
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 140912410
4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazol-2-amine
CID 64576502
[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazol-2-yl]methanamine
CID 64577896
N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine
CID 64578315
[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine
CID 64578316
4-(chloromethyl)-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazole
CID 64580750
4-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,3-thiazol-2-amine
CID 65482914
4-chloro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole
CID 83156238
2-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 131963099
2-(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 133505588
2-methyl-4-{[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl}-1,3-thiazole
CID 165431486
2-[4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole
CID 51087028

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole (CID 64579598) is 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole is FC(F)(F)c1nnc2n1CCN(c1nc(CCl)cs1)C2.
What is the InChIKey of 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole?
The InChIKey is PVRIMUFEEAIJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N5S/c11-3-6-5-20-9(15-6)18-1-2-19-7(4-18)16-17-8(19)10(12,13)14/h5H,1-4H2.
What are the key properties of 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole?
4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole has a molecular weight of 323.73 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole is sourced from PubChem (CID 64579598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).