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

C10H8Cl2F3N5S — CID 80691158

IUPAC4-chloro-5-(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(Cl)c(CCl)s1)C2
InChIInChI=1S/C10H8Cl2F3N5S/c11-3-5-7(12)16-9(21-5)19-1-2-20-6(4-19)17-18-8(20)10(13,14)15/h1-4H2
InChIKeyJEEZLLSDKUQBGC-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.17
Rot. Bonds2

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

4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole (PubChem CID 80691158) has the molecular formula C10H8Cl2F3N5S and a molecular weight of 358.18 g/mol. Its IUPAC name is 4-chloro-5-(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-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole
PubChem CID80691158
Molecular FormulaC10H8Cl2F3N5S
Molecular Weight358.18 g/mol
Exact Mass356.98
IUPAC Name4-chloro-5-(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(Cl)c(CCl)s1)C2
InChIInChI=1S/C10H8Cl2F3N5S/c11-3-5-7(12)16-9(21-5)19-1-2-20-6(4-19)17-18-8(20)10(13,14)15/h1-4H2
InChIKeyJEEZLLSDKUQBGC-UHFFFAOYSA-N
XLogP3.17
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(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-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole (CID 80691158) is 4-chloro-5-(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-chloro-5-(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-chloro-5-(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(Cl)c(CCl)s1)C2.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole?
The InChIKey is JEEZLLSDKUQBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3N5S/c11-3-5-7(12)16-9(21-5)19-1-2-20-6(4-19)17-18-8(20)10(13,14)15/h1-4H2.
What are the key properties of 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole?
4-chloro-5-(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 358.18 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(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 80691158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).