4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole

C13H11ClN4S — CID 122580822

IUPAC4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole
SMILESClc1cc(-c2cscn2)c2c3c([nH]c2n1)CCNC3
InChIInChI=1S/C13H11ClN4S/c14-11-3-7(10-5-19-6-16-10)12-8-4-15-2-1-9(8)17-13(12)18-11/h3,5-6,15H,1-2,4H2,(H,17,18)
InChIKeyHYGMORQLLZJDTJ-UHFFFAOYSA-N
MW290.78 g/mol
LogP2.99
Rot. Bonds1

About 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole

4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole (PubChem CID 122580822) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole
PubChem CID122580822
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole
SMILESClc1cc(-c2cscn2)c2c3c([nH]c2n1)CCNC3
InChIInChI=1S/C13H11ClN4S/c14-11-3-7(10-5-19-6-16-10)12-8-4-15-2-1-9(8)17-13(12)18-11/h3,5-6,15H,1-2,4H2,(H,17,18)
InChIKeyHYGMORQLLZJDTJ-UHFFFAOYSA-N
XLogP2.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole?
The IUPAC name of 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole (CID 122580822) is 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole.
What is the SMILES notation for 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole?
The canonical SMILES for 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole is Clc1cc(-c2cscn2)c2c3c([nH]c2n1)CCNC3.
What is the InChIKey of 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole?
The InChIKey is HYGMORQLLZJDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c14-11-3-7(10-5-19-6-16-10)12-8-4-15-2-1-9(8)17-13(12)18-11/h3,5-6,15H,1-2,4H2,(H,17,18).
What are the key properties of 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole?
4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole has a molecular weight of 290.78 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-13-yl)-1,3-thiazole is sourced from PubChem (CID 122580822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).