4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole

C16H22ClN3O — CID 112719250

IUPAC4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole
SMILESCCn1cc(CCc2cc(Cl)cc(C(C)C)c2OC)nn1
InChIInChI=1S/C16H22ClN3O/c1-5-20-10-14(18-19-20)7-6-12-8-13(17)9-15(11(2)3)16(12)21-4/h8-11H,5-7H2,1-4H3
InChIKeyMGHLUFHEHTUSFW-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.87
Rot. Bonds6

About 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole

4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole (PubChem CID 112719250) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole.

Molecular Properties

Compound Name4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole
PubChem CID112719250
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole
SMILESCCn1cc(CCc2cc(Cl)cc(C(C)C)c2OC)nn1
InChIInChI=1S/C16H22ClN3O/c1-5-20-10-14(18-19-20)7-6-12-8-13(17)9-15(11(2)3)16(12)21-4/h8-11H,5-7H2,1-4H3
InChIKeyMGHLUFHEHTUSFW-UHFFFAOYSA-N
XLogP3.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-chloro-2,5-dimethoxyphenyl)ethyl]-1-ethyltriazole
CID 112719662
5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene
CID 83938688
4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole
CID 112719478
1-ethyl-4-[2-(4-methoxy-2-methylphenyl)ethyl]triazole
CID 112719041
methyl 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoate
CID 82552820
1-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]piperazine
CID 82265920
1-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propan-2-ol
CID 117358952
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
CID 112718716
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
CID 112719246
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-ethyltriazole
CID 112717208
5-chloro-2-methoxy-1-[(Z)-2-methylpent-3-enyl]-3-propan-2-ylbenzene
CID 83938771
2-[2-(1-ethyltriazol-4-yl)ethyl]-4-methylphenol
CID 112717284

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole?
The IUPAC name of 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole (CID 112719250) is 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole.
What is the SMILES notation for 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole?
The canonical SMILES for 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole is CCn1cc(CCc2cc(Cl)cc(C(C)C)c2OC)nn1.
What is the InChIKey of 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole?
The InChIKey is MGHLUFHEHTUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-5-20-10-14(18-19-20)7-6-12-8-13(17)9-15(11(2)3)16(12)21-4/h8-11H,5-7H2,1-4H3.
What are the key properties of 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole?
4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole has a molecular weight of 307.83 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole is sourced from PubChem (CID 112719250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).