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

C14H18ClN3O2 — CID 112719678

IUPAC4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole
SMILESCCOc1cc(OCC)c(CCc2cn[nH]n2)cc1Cl
InChIInChI=1S/C14H18ClN3O2/c1-3-19-13-8-14(20-4-2)12(15)7-10(13)5-6-11-9-16-18-17-11/h7-9H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyKORUNDKGIRLYKO-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.04
Rot. Bonds7

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

4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole (PubChem CID 112719678) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole
PubChem CID112719678
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole
SMILESCCOc1cc(OCC)c(CCc2cn[nH]n2)cc1Cl
InChIInChI=1S/C14H18ClN3O2/c1-3-19-13-8-14(20-4-2)12(15)7-10(13)5-6-11-9-16-18-17-11/h7-9H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyKORUNDKGIRLYKO-UHFFFAOYSA-N
XLogP3.04
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-chloro-2,4-diethoxyphenyl)propyl]-2H-triazole
CID 112719680
4-[2-(5-chloro-2,4-diethoxyphenyl)butyl]-2H-triazole
CID 112719681
2-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]propane-1,3-diamine
CID 83943406
5-(5-chloro-2,4-diethoxyphenyl)pentane-2,3-diol
CID 83943497
4-(5-chloro-2,4-diethoxyphenyl)butane-1,2-diol
CID 83943487
4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole
CID 112719703
4-[2-(5-fluoro-2-propoxyphenyl)ethyl]-2H-triazole
CID 112719741
1-(5-chloro-2,4-diethoxyphenyl)heptan-4-amine
CID 83943404
3-(5-chloro-2,4-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943394
1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
CID 83937584
1-chloro-2,4-diethoxy-5-(2-methylbut-3-ynyl)benzene
CID 83943457
1-chloro-2,4-diethoxy-5-[(Z)-2-methylpent-3-enyl]benzene
CID 83943473

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole?
The IUPAC name of 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole (CID 112719678) is 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole.
What is the SMILES notation for 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole?
The canonical SMILES for 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole is CCOc1cc(OCC)c(CCc2cn[nH]n2)cc1Cl.
What is the InChIKey of 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole?
The InChIKey is KORUNDKGIRLYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-3-19-13-8-14(20-4-2)12(15)7-10(13)5-6-11-9-16-18-17-11/h7-9H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole?
4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole has a molecular weight of 295.77 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]-2H-triazole is sourced from PubChem (CID 112719678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).