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

C21H23N5OS — CID 7740641

IUPAC(2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESCCN1C(c2ccc(OC)cc2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C21H23N5OS/c1-3-25-18(15-8-10-16(27-2)11-9-15)14-28-21(25)17(13-22)20-24-23-19-7-5-4-6-12-26(19)20/h8-11,14H,3-7,12H2,1-2H3/b21-17-
InChIKeyFLJFXNGJSXFXGU-FXBPSFAMSA-N
MW393.52 g/mol
LogP4.27
Rot. Bonds4

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

(2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-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 7740641) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-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 Name(2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
PubChem CID7740641
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESCCN1C(c2ccc(OC)cc2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C21H23N5OS/c1-3-25-18(15-8-10-16(27-2)11-9-15)14-28-21(25)17(13-22)20-24-23-19-7-5-4-6-12-26(19)20/h8-11,14H,3-7,12H2,1-2H3/b21-17-
InChIKeyFLJFXNGJSXFXGU-FXBPSFAMSA-N
XLogP4.27
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
(2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2316909
2-[4-(4-bromophenyl)-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;hydrobromide
CID 73242621
(2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;hydrobromide
CID 75363197
2-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 3520139
(2Z)-2-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2315210
(2Z)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2314962
2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 4577938
(2Z)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2315196
2-(3-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 5102942
(2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2317005
(2E)-2-[3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
CID 2324715

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-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 (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 7740641) is (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-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 (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-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 (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is CCN1C(c2ccc(OC)cc2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2.
What is the InChIKey of (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-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 FLJFXNGJSXFXGU-FXBPSFAMSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-3-25-18(15-8-10-16(27-2)11-9-15)14-28-21(25)17(13-22)20-24-23-19-7-5-4-6-12-26(19)20/h8-11,14H,3-7,12H2,1-2H3/b21-17-.
What are the key properties of (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
(2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-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 393.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-ethyl-4-(4-methoxyphenyl)-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 7740641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).