5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H22N4O3S — CID 3709887

IUPAC5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(C=c2sc3nc(-c4cccnc4)nn3c2=O)ccc1OCCC(C)C
InChIInChI=1S/C22H22N4O3S/c1-14(2)8-10-29-17-7-6-15(11-18(17)28-3)12-19-21(27)26-22(30-19)24-20(25-26)16-5-4-9-23-13-16/h4-7,9,11-14H,8,10H2,1-3H3
InChIKeyPXSJJSFKBDEQHK-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.19
Rot. Bonds7

About 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3709887) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3709887
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(C=c2sc3nc(-c4cccnc4)nn3c2=O)ccc1OCCC(C)C
InChIInChI=1S/C22H22N4O3S/c1-14(2)8-10-29-17-7-6-15(11-18(17)28-3)12-19-21(27)26-22(30-19)24-20(25-26)16-5-4-9-23-13-16/h4-7,9,11-14H,8,10H2,1-3H3
InChIKeyPXSJJSFKBDEQHK-UHFFFAOYSA-N
XLogP3.19
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3709887) is 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1cc(C=c2sc3nc(-c4cccnc4)nn3c2=O)ccc1OCCC(C)C.
What is the InChIKey of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is PXSJJSFKBDEQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14(2)8-10-29-17-7-6-15(11-18(17)28-3)12-19-21(27)26-22(30-19)24-20(25-26)16-5-4-9-23-13-16/h4-7,9,11-14H,8,10H2,1-3H3.
What are the key properties of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 422.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3709887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).