2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone

C18H17N3O2 — CID 122225438

IUPAC2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone
SMILESCOc1ccc(-n2c(C)nnc2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H17N3O2/c1-13-19-20-18(12-17(22)14-6-4-3-5-7-14)21(13)15-8-10-16(23-2)11-9-15/h3-11H,12H2,1-2H3
InChIKeyFMRYZAVINGFSIQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.01
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone

2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone (PubChem CID 122225438) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone
PubChem CID122225438
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone
SMILESCOc1ccc(-n2c(C)nnc2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H17N3O2/c1-13-19-20-18(12-17(22)14-6-4-3-5-7-14)21(13)15-8-10-16(23-2)11-9-15/h3-11H,12H2,1-2H3
InChIKeyFMRYZAVINGFSIQ-UHFFFAOYSA-N
XLogP3.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1156444
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate
CID 139068037
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-(2,4-dimethoxyphenyl)-1-phenylethanone
CID 10467591
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone (CID 122225438) is 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone is COc1ccc(-n2c(C)nnc2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone?
The InChIKey is FMRYZAVINGFSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-19-20-18(12-17(22)14-6-4-3-5-7-14)21(13)15-8-10-16(23-2)11-9-15/h3-11H,12H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone?
2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone has a molecular weight of 307.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone is sourced from PubChem (CID 122225438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).