[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone

C17H14ClN3O2 — CID 11438845

IUPAC[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
SMILESCOc1ccc(Cl)cc1Cn1cc(C(=O)c2ccccc2)nn1
InChIInChI=1S/C17H14ClN3O2/c1-23-16-8-7-14(18)9-13(16)10-21-11-15(19-20-21)17(22)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
InChIKeyVOWVLDLWQDINMA-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.22
Rot. Bonds5

About [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone

[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone (PubChem CID 11438845) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
PubChem CID11438845
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
SMILESCOc1ccc(Cl)cc1Cn1cc(C(=O)c2ccccc2)nn1
InChIInChI=1S/C17H14ClN3O2/c1-23-16-8-7-14(18)9-13(16)10-21-11-15(19-20-21)17(22)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
InChIKeyVOWVLDLWQDINMA-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]triazole-4-carboxylic acid
CID 62059281
[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11163239
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
CID 112718716
1-[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419411
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193225
1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide
CID 31858779
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 83662613
tert-butyl 1-[(5-chloro-2-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 169109263
3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 79543080
1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
CID 56666169
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone?
The IUPAC name of [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone (CID 11438845) is [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone?
The canonical SMILES for [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone is COc1ccc(Cl)cc1Cn1cc(C(=O)c2ccccc2)nn1.
What is the InChIKey of [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone?
The InChIKey is VOWVLDLWQDINMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-23-16-8-7-14(18)9-13(16)10-21-11-15(19-20-21)17(22)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3.
What are the key properties of [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone?
[1-[(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 [1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone is sourced from PubChem (CID 11438845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).