[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone

C17H14ClN3O2 — CID 11163239

IUPAC[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
SMILESCOc1ccc(Cl)cc1Cn1nncc1C(=O)c1ccccc1
InChIInChI=1S/C17H14ClN3O2/c1-23-16-8-7-14(18)9-13(16)11-21-15(10-19-20-21)17(22)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyFZBALIOIJAQOBK-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.22
Rot. Bonds5

About [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone

[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone (PubChem CID 11163239) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
PubChem CID11163239
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
SMILESCOc1ccc(Cl)cc1Cn1nncc1C(=O)c1ccccc1
InChIInChI=1S/C17H14ClN3O2/c1-23-16-8-7-14(18)9-13(16)11-21-15(10-19-20-21)17(22)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyFZBALIOIJAQOBK-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11438845
(5-chloro-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
CID 114213437
3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
1-[(5-chloro-2-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62059281
1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one
CID 43037174
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 169109263
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
CID 112718716
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647581

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone?
The IUPAC name of [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone (CID 11163239) is [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone.
What is the SMILES notation for [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone?
The canonical SMILES for [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone is COc1ccc(Cl)cc1Cn1nncc1C(=O)c1ccccc1.
What is the InChIKey of [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone?
The InChIKey is FZBALIOIJAQOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-23-16-8-7-14(18)9-13(16)11-21-15(10-19-20-21)17(22)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone?
[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone has a molecular weight of 327.77 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone is sourced from PubChem (CID 11163239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).