1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole

C18H18ClN3O — CID 112718716

IUPAC1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
SMILESCOc1ccc(Cl)cc1CCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H18ClN3O/c1-23-18-10-8-16(19)11-15(18)7-9-17-13-22(21-20-17)12-14-5-3-2-4-6-14/h2-6,8,10-11,13H,7,9,12H2,1H3
InChIKeyMYYJQPNWTJSSGT-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.77
Rot. Bonds6

About 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole

1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole (PubChem CID 112718716) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
PubChem CID112718716
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
SMILESCOc1ccc(Cl)cc1CCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H18ClN3O/c1-23-18-10-8-16(19)11-15(18)7-9-17-13-22(21-20-17)12-14-5-3-2-4-6-14/h2-6,8,10-11,13H,7,9,12H2,1H3
InChIKeyMYYJQPNWTJSSGT-UHFFFAOYSA-N
XLogP3.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
CID 112719016
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193225
[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11438845
1-[(5-chloro-2-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62059281
1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole
CID 69346797
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62402234
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413
4-[2-(4-chloro-2,5-dimethoxyphenyl)ethyl]-1-ethyltriazole
CID 112719662

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole?
The IUPAC name of 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole (CID 112718716) is 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole.
What is the SMILES notation for 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole?
The canonical SMILES for 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole is COc1ccc(Cl)cc1CCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole?
The InChIKey is MYYJQPNWTJSSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-23-18-10-8-16(19)11-15(18)7-9-17-13-22(21-20-17)12-14-5-3-2-4-6-14/h2-6,8,10-11,13H,7,9,12H2,1H3.
What are the key properties of 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole?
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole has a molecular weight of 327.82 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole is sourced from PubChem (CID 112718716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).