(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

C21H20BrN5S — CID 2314962

IUPAC(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
SMILESC=CCN1C(c2ccc(Br)cc2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C21H20BrN5S/c1-2-11-26-18(15-7-9-16(22)10-8-15)14-28-21(26)17(13-23)20-25-24-19-6-4-3-5-12-27(19)20/h2,7-10,14H,1,3-6,11-12H2/b21-17-
InChIKeyABIZACQHQWOGFM-FXBPSFAMSA-N
MW454.40 g/mol
LogP5.19
Rot. Bonds4

About (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

(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 (PubChem CID 2314962) has the molecular formula C21H20BrN5S and a molecular weight of 454.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2314962
Molecular FormulaC21H20BrN5S
Molecular Weight454.40 g/mol
Exact Mass453.06
IUPAC Name(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
SMILESC=CCN1C(c2ccc(Br)cc2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C21H20BrN5S/c1-2-11-26-18(15-7-9-16(22)10-8-15)14-28-21(26)17(13-23)20-25-24-19-6-4-3-5-12-27(19)20/h2,7-10,14H,1,3-6,11-12H2/b21-17-
InChIKeyABIZACQHQWOGFM-FXBPSFAMSA-N
XLogP5.19
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C(c2ccc(Br)cc2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2.
What is the InChIKey of (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?
The InChIKey is ABIZACQHQWOGFM-FXBPSFAMSA-N. The full InChI is InChI=1S/C21H20BrN5S/c1-2-11-26-18(15-7-9-16(22)10-8-15)14-28-21(26)17(13-23)20-25-24-19-6-4-3-5-12-27(19)20/h2,7-10,14H,1,3-6,11-12H2/b21-17-.
What are the key properties of (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?
(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 has a molecular weight of 454.40 g/mol, XLogP of 5.19, 4 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-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 is sourced from PubChem (CID 2314962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).