4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole

C14H19I2N3O2 — CID 146413798

IUPAC4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole
SMILESCCC(CCOCCn1nc2c(I)ccc(I)c2n1)OC
InChIInChI=1S/C14H19I2N3O2/c1-3-10(20-2)6-8-21-9-7-19-17-13-11(15)4-5-12(16)14(13)18-19/h4-5,10H,3,6-9H2,1-2H3
InChIKeyYHIYZNOGAYTZFL-UHFFFAOYSA-N
MW515.13 g/mol
LogP3.47
Rot. Bonds8

About 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole

4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole (PubChem CID 146413798) has the molecular formula C14H19I2N3O2 and a molecular weight of 515.13 g/mol. Its IUPAC name is 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole.

Molecular Properties

Compound Name4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole
PubChem CID146413798
Molecular FormulaC14H19I2N3O2
Molecular Weight515.13 g/mol
Exact Mass514.96
IUPAC Name4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole
SMILESCCC(CCOCCn1nc2c(I)ccc(I)c2n1)OC
InChIInChI=1S/C14H19I2N3O2/c1-3-10(20-2)6-8-21-9-7-19-17-13-11(15)4-5-12(16)14(13)18-19/h4-5,10H,3,6-9H2,1-2H3
InChIKeyYHIYZNOGAYTZFL-UHFFFAOYSA-N
XLogP3.47
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.13
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole 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

2-(Oxiran-2-ylmethyl)benzotriazole
CID 3813173
5,6-Difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole
CID 153401719
5,6-Difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole
CID 153401731
2-(2-Ethoxyethyl)benzotriazole
CID 139251499
2-(1-Ethoxyethyl)benzotriazole
CID 3727107
(2S)-1-(benzotriazol-2-yl)propan-2-ol
CID 101424001
1-(Benzotriazol-2-yl)pentan-2-ol
CID 66614392
5-Iodo-2-(oxiran-2-ylmethyl)benzotriazole
CID 88538514
1-(Benzotriazol-2-yl)propan-2-ol
CID 130122320
2-[2-(3-Methoxyhexoxy)propyl]benzotriazole-4,7-diamine
CID 135135827
2-[2-(3-Methoxyhexoxy)butyl]benzotriazole-4,7-diamine
CID 142378502
2-[3-(Oxiran-2-ylmethoxy)propyl]benzotriazole
CID 151363161

Frequently Asked Questions

What is the IUPAC name of 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole?
The IUPAC name of 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole (CID 146413798) is 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole.
What is the SMILES notation for 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole?
The canonical SMILES for 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole is CCC(CCOCCn1nc2c(I)ccc(I)c2n1)OC.
What is the InChIKey of 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole?
The InChIKey is YHIYZNOGAYTZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19I2N3O2/c1-3-10(20-2)6-8-21-9-7-19-17-13-11(15)4-5-12(16)14(13)18-19/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole?
4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole has a molecular weight of 515.13 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole is sourced from PubChem (CID 146413798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).