(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

C15H13ClN6S — CID 8863135

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(Cl)nc2sccn12)c1nnc2n1CCCCC2
InChIInChI=1S/C15H13ClN6S/c16-13-11(21-6-7-23-15(21)18-13)8-10(9-17)14-20-19-12-4-2-1-3-5-22(12)14/h6-8H,1-5H2/b10-8+
InChIKeyJRNIHGVQYRKZNN-CSKARUKUSA-N
MW344.83 g/mol
LogP3.43
Rot. Bonds2

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 8863135) has the molecular formula C15H13ClN6S and a molecular weight of 344.83 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID8863135
Molecular FormulaC15H13ClN6S
Molecular Weight344.83 g/mol
Exact Mass344.06
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(Cl)nc2sccn12)c1nnc2n1CCCCC2
InChIInChI=1S/C15H13ClN6S/c16-13-11(21-6-7-23-15(21)18-13)8-10(9-17)14-20-19-12-4-2-1-3-5-22(12)14/h6-8H,1-5H2/b10-8+
InChIKeyJRNIHGVQYRKZNN-CSKARUKUSA-N
XLogP3.43
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 8863135) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#C/C(=C\c1c(Cl)nc2sccn12)c1nnc2n1CCCCC2.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is JRNIHGVQYRKZNN-CSKARUKUSA-N. The full InChI is InChI=1S/C15H13ClN6S/c16-13-11(21-6-7-23-15(21)18-13)8-10(9-17)14-20-19-12-4-2-1-3-5-22(12)14/h6-8H,1-5H2/b10-8+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 344.83 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 8863135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).