4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride

C9H9ClF3N5S — CID 89488476

IUPAC4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride
SMILESCl.FC(F)(F)c1nc(-c2nnc3n2CCNC3)cs1
InChIInChI=1S/C9H8F3N5S.ClH/c10-9(11,12)8-14-5(4-18-8)7-16-15-6-3-13-1-2-17(6)7;/h4,13H,1-3H2;1H
InChIKeyJMOOIUJUQROTRP-UHFFFAOYSA-N
MW311.72 g/mol
LogP1.95
Rot. Bonds1

About 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride

4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride (PubChem CID 89488476) has the molecular formula C9H9ClF3N5S and a molecular weight of 311.72 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride
PubChem CID89488476
Molecular FormulaC9H9ClF3N5S
Molecular Weight311.72 g/mol
Exact Mass311.02
IUPAC Name4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride
SMILESCl.FC(F)(F)c1nc(-c2nnc3n2CCNC3)cs1
InChIInChI=1S/C9H8F3N5S.ClH/c10-9(11,12)8-14-5(4-18-8)7-16-15-6-3-13-1-2-17(6)7;/h4,13H,1-3H2;1H
InChIKeyJMOOIUJUQROTRP-UHFFFAOYSA-N
XLogP1.95
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride (CID 89488476) is 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride is Cl.FC(F)(F)c1nc(-c2nnc3n2CCNC3)cs1.
What is the InChIKey of 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride?
The InChIKey is JMOOIUJUQROTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5S.ClH/c10-9(11,12)8-14-5(4-18-8)7-16-15-6-3-13-1-2-17(6)7;/h4,13H,1-3H2;1H.
What are the key properties of 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride?
4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride has a molecular weight of 311.72 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 89488476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).