1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol

C16H20ClF3N4OS — CID 47556029

IUPAC1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)CC1
InChIInChI=1S/C16H20ClF3N4OS/c1-10-2-4-23(5-3-10)8-12(25)9-26-15-22-21-14-13(17)6-11(7-24(14)15)16(18,19)20/h6-7,10,12,25H,2-5,8-9H2,1H3
InChIKeyBWUBOQSLWTXARG-UHFFFAOYSA-N
MW408.88 g/mol
LogP3.59
Rot. Bonds5

About 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol

1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 47556029) has the molecular formula C16H20ClF3N4OS and a molecular weight of 408.88 g/mol. Its IUPAC name is 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID47556029
Molecular FormulaC16H20ClF3N4OS
Molecular Weight408.88 g/mol
Exact Mass408.10
IUPAC Name1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)CC1
InChIInChI=1S/C16H20ClF3N4OS/c1-10-2-4-23(5-3-10)8-12(25)9-26-15-22-21-14-13(17)6-11(7-24(14)15)16(18,19)20/h6-7,10,12,25H,2-5,8-9H2,1H3
InChIKeyBWUBOQSLWTXARG-UHFFFAOYSA-N
XLogP3.59
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 47556029) is 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol is CC1CCN(CC(O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)CC1.
What is the InChIKey of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is BWUBOQSLWTXARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4OS/c1-10-2-4-23(5-3-10)8-12(25)9-26-15-22-21-14-13(17)6-11(7-24(14)15)16(18,19)20/h6-7,10,12,25H,2-5,8-9H2,1H3.
What are the key properties of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 408.88 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 47556029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).