4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole

C16H22ClN3O2 — CID 112719703

IUPAC4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole
SMILESCCOc1cc(Cl)c(C(CC)Cc2cn[nH]n2)cc1OCC
InChIInChI=1S/C16H22ClN3O2/c1-4-11(7-12-10-18-20-19-12)13-8-15(21-5-2)16(22-6-3)9-14(13)17/h8-11H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyJLVONTYJCYRXCQ-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.99
Rot. Bonds8

About 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole

4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole (PubChem CID 112719703) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole
PubChem CID112719703
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole
SMILESCCOc1cc(Cl)c(C(CC)Cc2cn[nH]n2)cc1OCC
InChIInChI=1S/C16H22ClN3O2/c1-4-11(7-12-10-18-20-19-12)13-8-15(21-5-2)16(22-6-3)9-14(13)17/h8-11H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyJLVONTYJCYRXCQ-UHFFFAOYSA-N
XLogP3.99
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole 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

4-[2-(5-chloro-2,4-diethoxyphenyl)butyl]-2H-triazole
CID 112719681
4-[2-(3,5-dichloro-2-ethoxyphenyl)butyl]-2H-triazole
CID 112719475
4-[2-(5-chloro-2,4-diethoxyphenyl)propyl]-2H-triazole
CID 112719680
4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole
CID 112717954
4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole
CID 112719678
1-chloro-4,5-diethoxy-2-hex-5-en-3-ylbenzene
CID 83943763
4-[2-(4-ethoxy-3-methoxyphenyl)propyl]-2H-triazole
CID 112719219
4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole
CID 112719483
1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
CID 114876048
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole
CID 112717204
4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole
CID 112717614
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
CID 83959381

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole?
The IUPAC name of 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole (CID 112719703) is 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole.
What is the SMILES notation for 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole?
The canonical SMILES for 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole is CCOc1cc(Cl)c(C(CC)Cc2cn[nH]n2)cc1OCC.
What is the InChIKey of 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole?
The InChIKey is JLVONTYJCYRXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-4-11(7-12-10-18-20-19-12)13-8-15(21-5-2)16(22-6-3)9-14(13)17/h8-11H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole?
4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole has a molecular weight of 323.82 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole is sourced from PubChem (CID 112719703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).