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

C18H17ClF3N3O2S — CID 22109999

IUPAC1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(C)c1
InChIInChI=1S/C18H17ClF3N3O2S/c1-10-3-4-15(11(2)5-10)27-8-13(26)9-28-17-24-23-16-14(19)6-12(7-25(16)17)18(20,21)22/h3-7,13,26H,8-9H2,1-2H3
InChIKeyBTZAIWATBOSCNA-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.55
Rot. Bonds6

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

1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol (PubChem CID 22109999) has the molecular formula C18H17ClF3N3O2S and a molecular weight of 431.87 g/mol. Its IUPAC name is 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol
PubChem CID22109999
Molecular FormulaC18H17ClF3N3O2S
Molecular Weight431.87 g/mol
Exact Mass431.07
IUPAC Name1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(C)c1
InChIInChI=1S/C18H17ClF3N3O2S/c1-10-3-4-15(11(2)5-10)27-8-13(26)9-28-17-24-23-16-14(19)6-12(7-25(16)17)18(20,21)22/h3-7,13,26H,8-9H2,1-2H3
InChIKeyBTZAIWATBOSCNA-UHFFFAOYSA-N
XLogP4.55
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.55
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-(2,4-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol (CID 22109999) is 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)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-(2,4-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(C)c1.
What is the InChIKey of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol?
The InChIKey is BTZAIWATBOSCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2S/c1-10-3-4-15(11(2)5-10)27-8-13(26)9-28-17-24-23-16-14(19)6-12(7-25(16)17)18(20,21)22/h3-7,13,26H,8-9H2,1-2H3.
What are the key properties of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol?
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylphenoxy)propan-2-ol has a molecular weight of 431.87 g/mol, XLogP of 4.55, 6 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-(2,4-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 22109999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).