(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

C20H21BrFN5S — CID 75363197

IUPAC(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
SMILESBr.CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C20H20FN5S.BrH/c1-2-25-17(14-7-9-15(21)10-8-14)13-27-20(25)16(12-22)19-24-23-18-6-4-3-5-11-26(18)19;/h7-10,13H,2-6,11H2,1H3;1H/b20-16+;
InChIKeyNMXNDKNFEJKAEY-QTNJPTFUSA-N
MW462.39 g/mol
LogP4.98
Rot. Bonds3

About (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

(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 (PubChem CID 75363197) has the molecular formula C20H21BrFN5S and a molecular weight of 462.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID75363197
Molecular FormulaC20H21BrFN5S
Molecular Weight462.39 g/mol
Exact Mass461.07
IUPAC Name(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
SMILESBr.CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C20H20FN5S.BrH/c1-2-25-17(14-7-9-15(21)10-8-14)13-27-20(25)16(12-22)19-24-23-18-6-4-3-5-11-26(18)19;/h7-10,13H,2-6,11H2,1H3;1H/b20-16+;
InChIKeyNMXNDKNFEJKAEY-QTNJPTFUSA-N
XLogP4.98
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Br.CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2.
What is the InChIKey of (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?
The InChIKey is NMXNDKNFEJKAEY-QTNJPTFUSA-N. The full InChI is InChI=1S/C20H20FN5S.BrH/c1-2-25-17(14-7-9-15(21)10-8-14)13-27-20(25)16(12-22)19-24-23-18-6-4-3-5-11-26(18)19;/h7-10,13H,2-6,11H2,1H3;1H/b20-16+;.
What are the key properties of (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?
(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 has a molecular weight of 462.39 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 75363197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).