(2Z)-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;hydrobromide

C19H20BrN5S2 — CID 18774570

IUPAC(2Z)-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;hydrobromide
SMILESBr.C=CCN1C(c2cccs2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C19H19N5S2.BrH/c1-2-9-23-15(16-7-6-11-25-16)13-26-19(23)14(12-20)18-22-21-17-8-4-3-5-10-24(17)18;/h2,6-7,11,13H,1,3-5,8-10H2;1H/b19-14-;
InChIKeyZVFOAZGPMNMROR-YEBWQKSTSA-N
MW462.44 g/mol
LogP5.07
Rot. Bonds4

About (2Z)-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;hydrobromide

(2Z)-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;hydrobromide (PubChem CID 18774570) has the molecular formula C19H20BrN5S2 and a molecular weight of 462.44 g/mol. Its IUPAC name is (2Z)-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;hydrobromide.

Molecular Properties

Compound Name(2Z)-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;hydrobromide
PubChem CID18774570
Molecular FormulaC19H20BrN5S2
Molecular Weight462.44 g/mol
Exact Mass461.03
IUPAC Name(2Z)-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;hydrobromide
SMILESBr.C=CCN1C(c2cccs2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C19H19N5S2.BrH/c1-2-9-23-15(16-7-6-11-25-16)13-26-19(23)14(12-20)18-22-21-17-8-4-3-5-10-24(17)18;/h2,6-7,11,13H,1,3-5,8-10H2;1H/b19-14-;
InChIKeyZVFOAZGPMNMROR-YEBWQKSTSA-N
XLogP5.07
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(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;hydrobromide?
The IUPAC name of (2Z)-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;hydrobromide (CID 18774570) is (2Z)-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;hydrobromide.
What is the SMILES notation for (2Z)-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;hydrobromide?
The canonical SMILES for (2Z)-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;hydrobromide is Br.C=CCN1C(c2cccs2)=CS/C1=C(/C#N)c1nnc2n1CCCCC2.
What is the InChIKey of (2Z)-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;hydrobromide?
The InChIKey is ZVFOAZGPMNMROR-YEBWQKSTSA-N. The full InChI is InChI=1S/C19H19N5S2.BrH/c1-2-9-23-15(16-7-6-11-25-16)13-26-19(23)14(12-20)18-22-21-17-8-4-3-5-10-24(17)18;/h2,6-7,11,13H,1,3-5,8-10H2;1H/b19-14-;.
What are the key properties of (2Z)-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;hydrobromide?
(2Z)-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;hydrobromide has a molecular weight of 462.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-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;hydrobromide is sourced from PubChem (CID 18774570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).