(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

C24H20BrN5S — CID 2315196

IUPAC(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
SMILESN#C/C(=C1/SC=C(c2ccc(Br)cc2)N1c1ccccc1)c1nnc2n1CCCCC2
InChIInChI=1S/C24H20BrN5S/c25-18-12-10-17(11-13-18)21-16-31-24(30(21)19-7-3-1-4-8-19)20(15-26)23-28-27-22-9-5-2-6-14-29(22)23/h1,3-4,7-8,10-13,16H,2,5-6,9,14H2/b24-20-
InChIKeyLCOXYUUOZAIZFQ-GFMRDNFCSA-N
MW490.43 g/mol
LogP6.21
Rot. Bonds3

About (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

(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 (PubChem CID 2315196) has the molecular formula C24H20BrN5S and a molecular weight of 490.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2315196
Molecular FormulaC24H20BrN5S
Molecular Weight490.43 g/mol
Exact Mass489.06
IUPAC Name(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
SMILESN#C/C(=C1/SC=C(c2ccc(Br)cc2)N1c1ccccc1)c1nnc2n1CCCCC2
InChIInChI=1S/C24H20BrN5S/c25-18-12-10-17(11-13-18)21-16-31-24(30(21)19-7-3-1-4-8-19)20(15-26)23-28-27-22-9-5-2-6-14-29(22)23/h1,3-4,7-8,10-13,16H,2,5-6,9,14H2/b24-20-
InChIKeyLCOXYUUOZAIZFQ-GFMRDNFCSA-N
XLogP6.21
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C1/SC=C(c2ccc(Br)cc2)N1c1ccccc1)c1nnc2n1CCCCC2.
What is the InChIKey of (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?
The InChIKey is LCOXYUUOZAIZFQ-GFMRDNFCSA-N. The full InChI is InChI=1S/C24H20BrN5S/c25-18-12-10-17(11-13-18)21-16-31-24(30(21)19-7-3-1-4-8-19)20(15-26)23-28-27-22-9-5-2-6-14-29(22)23/h1,3-4,7-8,10-13,16H,2,5-6,9,14H2/b24-20-.
What are the key properties of (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?
(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 has a molecular weight of 490.43 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2315196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).