1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone

C17H14ClN3O2 — CID 53321268

IUPAC1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone
SMILESCOc1ccc(-c2cn(CC(=O)c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C17H14ClN3O2/c1-23-15-8-4-12(5-9-15)16-10-21(20-19-16)11-17(22)13-2-6-14(18)7-3-13/h2-10H,11H2,1H3
InChIKeyQNKXBOWBRBAQKJ-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.49
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone

1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone (PubChem CID 53321268) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone
PubChem CID53321268
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone
SMILESCOc1ccc(-c2cn(CC(=O)c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C17H14ClN3O2/c1-23-15-8-4-12(5-9-15)16-10-21(20-19-16)11-17(22)13-2-6-14(18)7-3-13/h2-10H,11H2,1H3
InChIKeyQNKXBOWBRBAQKJ-UHFFFAOYSA-N
XLogP3.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 175927118
2-[4-(4-methoxyphenyl)triazol-1-yl]-N-methylacetamide
CID 155020377
1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
CID 53319965
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 155805828
2-[4-(4-aminophenyl)triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
CID 175927123
2-[4-(4-hydroxyphenyl)triazol-1-yl]-1-phenylethanone
CID 175449434
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
1-(4-bromophenyl)-2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 155815708
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 50905377
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone (CID 53321268) is 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone is COc1ccc(-c2cn(CC(=O)c3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone?
The InChIKey is QNKXBOWBRBAQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-23-15-8-4-12(5-9-15)16-10-21(20-19-16)11-17(22)13-2-6-14(18)7-3-13/h2-10H,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone?
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone has a molecular weight of 327.77 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone is sourced from PubChem (CID 53321268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).