(5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H17N5O2S — CID 6195949

IUPAC(5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccccc1OCc1nc2s/c(=C\c3cn[nH]c3-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C22H17N5O2S/c1-14-7-5-6-10-17(14)29-13-19-24-22-27(26-19)21(28)18(30-22)11-16-12-23-25-20(16)15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,23,25)/b18-11-
InChIKeyZPAIVOYNRUXKEW-WQRHYEAKSA-N
MW415.48 g/mol
LogP2.98
Rot. Bonds5

About (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6195949) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6195949
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name(5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccccc1OCc1nc2s/c(=C\c3cn[nH]c3-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C22H17N5O2S/c1-14-7-5-6-10-17(14)29-13-19-24-22-27(26-19)21(28)18(30-22)11-16-12-23-25-20(16)15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,23,25)/b18-11-
InChIKeyZPAIVOYNRUXKEW-WQRHYEAKSA-N
XLogP2.98
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6195949) is (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccccc1OCc1nc2s/c(=C\c3cn[nH]c3-c3ccccc3)c(=O)n2n1.
What is the InChIKey of (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ZPAIVOYNRUXKEW-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-14-7-5-6-10-17(14)29-13-19-24-22-27(26-19)21(28)18(30-22)11-16-12-23-25-20(16)15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,23,25)/b18-11-.
What are the key properties of (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 415.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(2-methylphenoxy)methyl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6195949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).