1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone

C12H13N3O2 — CID 131071593

IUPAC1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone
SMILESCn1ncc(C(=O)COCc2ccccc2)n1
InChIInChI=1S/C12H13N3O2/c1-15-13-7-11(14-15)12(16)9-17-8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyXHHJUVHDLNLIBB-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.21
Rot. Bonds5

About 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone

1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone (PubChem CID 131071593) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone
PubChem CID131071593
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone
SMILESCn1ncc(C(=O)COCc2ccccc2)n1
InChIInChI=1S/C12H13N3O2/c1-15-13-7-11(14-15)12(16)9-17-8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyXHHJUVHDLNLIBB-UHFFFAOYSA-N
XLogP1.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-ethyl-2-methyltriazole-4-carboxamide
CID 110691383
2-phenylmethoxy-1-(2-propan-2-ylphenyl)ethanone
CID 146007162
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
1-phenyl-2-(pyridin-4-ylmethoxy)ethanone
CID 23312308
1-(2-methylphenyl)-2-phenylmethoxyethanone
CID 62029251
acetic acid;phenylmethoxymethylbenzene
CID 175214238
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
1-(3,4-dichlorophenyl)-2-phenylmethoxyethanone
CID 55031191
1-(4,5-difluoro-2-methoxyphenyl)-2-phenylmethoxyethanone
CID 146006170
1-(4-bromo-2,6-dimethylphenyl)-2-phenylmethoxyethanone
CID 146011151
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone?
The IUPAC name of 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone (CID 131071593) is 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone.
What is the SMILES notation for 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone?
The canonical SMILES for 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone is Cn1ncc(C(=O)COCc2ccccc2)n1.
What is the InChIKey of 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone?
The InChIKey is XHHJUVHDLNLIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15-13-7-11(14-15)12(16)9-17-8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3.
What are the key properties of 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone?
1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone has a molecular weight of 231.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone is sourced from PubChem (CID 131071593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).