1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol

C18H14F3N5OS — CID 172542112

IUPAC1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
SMILESCn1nnc2cc(-c3ccc4cc(C5(O)CC(C(F)(F)F)C5)sc4n3)cnc21
InChIInChI=1S/C18H14F3N5OS/c1-26-15-13(24-25-26)4-10(8-22-15)12-3-2-9-5-14(28-16(9)23-12)17(27)6-11(7-17)18(19,20)21/h2-5,8,11,27H,6-7H2,1H3
InChIKeyRNHSFXZTTDZDBL-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.80
Rot. Bonds2

About 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol

1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol (PubChem CID 172542112) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
PubChem CID172542112
Molecular FormulaC18H14F3N5OS
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
SMILESCn1nnc2cc(-c3ccc4cc(C5(O)CC(C(F)(F)F)C5)sc4n3)cnc21
InChIInChI=1S/C18H14F3N5OS/c1-26-15-13(24-25-26)4-10(8-22-15)12-3-2-9-5-14(28-16(9)23-12)17(27)6-11(7-17)18(19,20)21/h2-5,8,11,27H,6-7H2,1H3
InChIKeyRNHSFXZTTDZDBL-UHFFFAOYSA-N
XLogP3.80
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The IUPAC name of 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol (CID 172542112) is 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol.
What is the SMILES notation for 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The canonical SMILES for 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol is Cn1nnc2cc(-c3ccc4cc(C5(O)CC(C(F)(F)F)C5)sc4n3)cnc21.
What is the InChIKey of 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The InChIKey is RNHSFXZTTDZDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS/c1-26-15-13(24-25-26)4-10(8-22-15)12-3-2-9-5-14(28-16(9)23-12)17(27)6-11(7-17)18(19,20)21/h2-5,8,11,27H,6-7H2,1H3.
What are the key properties of 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol has a molecular weight of 405.41 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol is sourced from PubChem (CID 172542112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).