2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

C22H25N5OS — CID 3556235

IUPAC2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESCCOc1ccc(C2=CSC(=C(C#N)c3nnc4n3CCCCC4)N2CC)cc1
InChIInChI=1S/C22H25N5OS/c1-3-26-19(16-9-11-17(12-10-16)28-4-2)15-29-22(26)18(14-23)21-25-24-20-8-6-5-7-13-27(20)21/h9-12,15H,3-8,13H2,1-2H3
InChIKeyAFQJSVUEYGIVJR-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.66
Rot. Bonds5

About 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (PubChem CID 3556235) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
PubChem CID3556235
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESCCOc1ccc(C2=CSC(=C(C#N)c3nnc4n3CCCCC4)N2CC)cc1
InChIInChI=1S/C22H25N5OS/c1-3-26-19(16-9-11-17(12-10-16)28-4-2)15-29-22(26)18(14-23)21-25-24-20-8-6-5-7-13-27(20)21/h9-12,15H,3-8,13H2,1-2H3
InChIKeyAFQJSVUEYGIVJR-UHFFFAOYSA-N
XLogP4.66
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The IUPAC name of 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 3556235) is 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is CCOc1ccc(C2=CSC(=C(C#N)c3nnc4n3CCCCC4)N2CC)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The InChIKey is AFQJSVUEYGIVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-3-26-19(16-9-11-17(12-10-16)28-4-2)15-29-22(26)18(14-23)21-25-24-20-8-6-5-7-13-27(20)21/h9-12,15H,3-8,13H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile has a molecular weight of 407.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is sourced from PubChem (CID 3556235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).