3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile

C16H12ClF3N6S — CID 133345621

IUPAC3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1
InChIInChI=1S/C16H12ClF3N6S/c17-13-11(6-21)15(27-24-13)25-5-1-2-9(7-25)14-23-22-12-4-3-10(8-26(12)14)16(18,19)20/h3-4,8-9H,1-2,5,7H2
InChIKeyVBSTVGVJAXIKCS-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.11
Rot. Bonds2

About 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 133345621) has the molecular formula C16H12ClF3N6S and a molecular weight of 412.83 g/mol. Its IUPAC name is 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID133345621
Molecular FormulaC16H12ClF3N6S
Molecular Weight412.83 g/mol
Exact Mass412.05
IUPAC Name3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1
InChIInChI=1S/C16H12ClF3N6S/c17-13-11(6-21)15(27-24-13)25-5-1-2-9(7-25)14-23-22-12-4-3-10(8-26(12)14)16(18,19)20/h3-4,8-9H,1-2,5,7H2
InChIKeyVBSTVGVJAXIKCS-UHFFFAOYSA-N
XLogP4.11
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile (CID 133345621) is 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1.
What is the InChIKey of 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is VBSTVGVJAXIKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6S/c17-13-11(6-21)15(27-24-13)25-5-1-2-9(7-25)14-23-22-12-4-3-10(8-26(12)14)16(18,19)20/h3-4,8-9H,1-2,5,7H2.
What are the key properties of 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 412.83 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133345621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).