2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole

C17H19BrN4OS — CID 176870201

IUPAC2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole
SMILESBrCCCCCCOc1ccc(-n2nnc(-c3cccs3)n2)cc1
InChIInChI=1S/C17H19BrN4OS/c18-11-3-1-2-4-12-23-15-9-7-14(8-10-15)22-20-17(19-21-22)16-6-5-13-24-16/h5-10,13H,1-4,11-12H2
InChIKeyABJZWSJRBTVMDO-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.72
Rot. Bonds9

About 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole

2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole (PubChem CID 176870201) has the molecular formula C17H19BrN4OS and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole.

Molecular Properties

Compound Name2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole
PubChem CID176870201
Molecular FormulaC17H19BrN4OS
Molecular Weight407.34 g/mol
Exact Mass406.05
IUPAC Name2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole
SMILESBrCCCCCCOc1ccc(-n2nnc(-c3cccs3)n2)cc1
InChIInChI=1S/C17H19BrN4OS/c18-11-3-1-2-4-12-23-15-9-7-14(8-10-15)22-20-17(19-21-22)16-6-5-13-24-16/h5-10,13H,1-4,11-12H2
InChIKeyABJZWSJRBTVMDO-UHFFFAOYSA-N
XLogP4.72
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole
CID 139659516
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
CID 147476993
CID 147476993
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
4-(10-bromodecoxy)benzaldehyde
CID 71345265
3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3165887
1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one
CID 168869917
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1,3-bis(10-bromodecoxy)benzene
CID 11800753
3-[6-(4-methoxyphenoxy)hexyl]-2-thiophen-2-ylthiophene
CID 86247160
N-(6-hydroxyhexyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 107843843

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole?
The IUPAC name of 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole (CID 176870201) is 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole.
What is the SMILES notation for 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole?
The canonical SMILES for 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole is BrCCCCCCOc1ccc(-n2nnc(-c3cccs3)n2)cc1.
What is the InChIKey of 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole?
The InChIKey is ABJZWSJRBTVMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4OS/c18-11-3-1-2-4-12-23-15-9-7-14(8-10-15)22-20-17(19-21-22)16-6-5-13-24-16/h5-10,13H,1-4,11-12H2.
What are the key properties of 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole?
2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole has a molecular weight of 407.34 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole is sourced from PubChem (CID 176870201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).