1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C20H21N3OS — CID 139086589

IUPAC1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCCCCCCOc1ccc(-c2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C20H21N3OS/c1-2-3-4-7-14-24-16-12-10-15(11-13-16)19-21-22-20-23(19)17-8-5-6-9-18(17)25-20/h5-6,8-13H,2-4,7,14H2,1H3
InChIKeyBHMKAXNNOAWVFN-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.57
Rot. Bonds7

About 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 139086589) has the molecular formula C20H21N3OS and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID139086589
Molecular FormulaC20H21N3OS
Molecular Weight351.47 g/mol
Exact Mass351.14
IUPAC Name1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCCCCCCOc1ccc(-c2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C20H21N3OS/c1-2-3-4-7-14-24-16-12-10-15(11-13-16)19-21-22-20-23(19)17-8-5-6-9-18(17)25-20/h5-6,8-13H,2-4,7,14H2,1H3
InChIKeyBHMKAXNNOAWVFN-UHFFFAOYSA-N
XLogP5.57
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-pentoxy-4-phenylbenzene
CID 7021155
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene
CID 102442793
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
pentoxybenzene;undecane
CID 174778179
1,4-dipentoxybenzene
CID 18314717
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 139086589) is 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is CCCCCCOc1ccc(-c2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is BHMKAXNNOAWVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-2-3-4-7-14-24-16-12-10-15(11-13-16)19-21-22-20-23(19)17-8-5-6-9-18(17)25-20/h5-6,8-13H,2-4,7,14H2,1H3.
What are the key properties of 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 351.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 139086589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).