1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone

C15H13N3O — CID 112744195

IUPAC1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone
SMILESCn1ncnc1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C15H13N3O/c1-18-15(16-10-17-18)14(19)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3
InChIKeyXZDCTHDIUDIECV-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.39
Rot. Bonds3

About 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone

1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone (PubChem CID 112744195) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone
PubChem CID112744195
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone
SMILESCn1ncnc1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C15H13N3O/c1-18-15(16-10-17-18)14(19)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3
InChIKeyXZDCTHDIUDIECV-UHFFFAOYSA-N
XLogP2.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-1-yl-1-(1-propylimidazol-2-yl)ethanone
CID 105100591
2-naphthalen-1-yl-1-phenylethanone
CID 10900926
1-(1-ethylpyrazol-4-yl)-2-naphthalen-1-ylethanone
CID 105083264
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone
CID 105129405
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
(6-amino-2-pyridinyl)-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 130688340
1-naphthalen-1-ylbutan-2-one
CID 4564544
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
[1-(2-methyl-1,2,4-triazol-3-yl)-3-naphthalen-1-ylpropan-2-yl]hydrazine
CID 105316461
1-(2,5-dimethylpyrazol-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105108407
1-(3,6-dimethylpyridazin-4-yl)-2-naphthalen-1-ylethanone
CID 105087972

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone?
The IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone (CID 112744195) is 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone is Cn1ncnc1C(=O)Cc1cccc2ccccc12.
What is the InChIKey of 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone?
The InChIKey is XZDCTHDIUDIECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-18-15(16-10-17-18)14(19)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3.
What are the key properties of 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone?
1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone has a molecular weight of 251.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,2,4-triazol-3-yl)-2-naphthalen-1-ylethanone is sourced from PubChem (CID 112744195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).