1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone

C14H17N3O — CID 82208841

IUPAC1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(CC(C)C)c1-c1ccccc1
InChIInChI=1S/C14H17N3O/c1-10(2)9-17-14(12-7-5-4-6-8-12)13(11(3)18)15-16-17/h4-8,10H,9H2,1-3H3
InChIKeyWVPUGRXHADYFAY-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.80
Rot. Bonds4

About 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone

1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone (PubChem CID 82208841) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
PubChem CID82208841
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(CC(C)C)c1-c1ccccc1
InChIInChI=1S/C14H17N3O/c1-10(2)9-17-14(12-7-5-4-6-8-12)13(11(3)18)15-16-17/h4-8,10H,9H2,1-3H3
InChIKeyWVPUGRXHADYFAY-UHFFFAOYSA-N
XLogP2.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
CID 82202879
1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
CID 82204785
2-(4-acetyl-5-phenyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 94942791
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
CID 106456308
butyl 2-(4-acetyl-5-phenyltriazol-1-yl)acetate
CID 82202839
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
CID 82208546
ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate
CID 82202874
1-(1-naphthalen-1-yl-5-phenyltriazol-4-yl)ethanone
CID 94939684
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
5-(4-methyl-5-phenyltriazol-1-yl)pentan-2-one
CID 167574647

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone (CID 82208841) is 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone is CC(=O)c1nnn(CC(C)C)c1-c1ccccc1.
What is the InChIKey of 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone?
The InChIKey is WVPUGRXHADYFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10(2)9-17-14(12-7-5-4-6-8-12)13(11(3)18)15-16-17/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone?
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone has a molecular weight of 243.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone is sourced from PubChem (CID 82208841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).