(Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide

C14H15BrN4S — CID 18558488

IUPAC(Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide
SMILESBr.N#C/C(=C/c1cccs1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H14N4S.BrH/c15-10-11(9-12-5-4-8-19-12)14-17-16-13-6-2-1-3-7-18(13)14;/h4-5,8-9H,1-3,6-7H2;1H/b11-9-;
InChIKeyJQSHNYNAPGQZMH-KSIDEHCFSA-N
MW351.27 g/mol
LogP3.71
Rot. Bonds2

About (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide

(Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide (PubChem CID 18558488) has the molecular formula C14H15BrN4S and a molecular weight of 351.27 g/mol. Its IUPAC name is (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide.

Molecular Properties

Compound Name(Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide
PubChem CID18558488
Molecular FormulaC14H15BrN4S
Molecular Weight351.27 g/mol
Exact Mass350.02
IUPAC Name(Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide
SMILESBr.N#C/C(=C/c1cccs1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H14N4S.BrH/c15-10-11(9-12-5-4-8-19-12)14-17-16-13-6-2-1-3-7-18(13)14;/h4-5,8-9H,1-3,6-7H2;1H/b11-9-;
InChIKeyJQSHNYNAPGQZMH-KSIDEHCFSA-N
XLogP3.71
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide?
The IUPAC name of (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide (CID 18558488) is (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide.
What is the SMILES notation for (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide?
The canonical SMILES for (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide is Br.N#C/C(=C/c1cccs1)c1nnc2n1CCCCC2.
What is the InChIKey of (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide?
The InChIKey is JQSHNYNAPGQZMH-KSIDEHCFSA-N. The full InChI is InChI=1S/C14H14N4S.BrH/c15-10-11(9-12-5-4-8-19-12)14-17-16-13-6-2-1-3-7-18(13)14;/h4-5,8-9H,1-3,6-7H2;1H/b11-9-;.
What are the key properties of (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide?
(Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide has a molecular weight of 351.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile;hydrobromide is sourced from PubChem (CID 18558488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).