1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one

C15H20N4O — CID 105110656

IUPAC1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CCc1ccccn1
InChIInChI=1S/C15H20N4O/c1-12(2)10-19-15(17-11-18-19)9-14(20)7-6-13-5-3-4-8-16-13/h3-5,8,11-12H,6-7,9-10H2,1-2H3
InChIKeyUMCSOTMZXKFTDM-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.07
Rot. Bonds7

About 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one (PubChem CID 105110656) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
PubChem CID105110656
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CCc1ccccn1
InChIInChI=1S/C15H20N4O/c1-12(2)10-19-15(17-11-18-19)9-14(20)7-6-13-5-3-4-8-16-13/h3-5,8,11-12H,6-7,9-10H2,1-2H3
InChIKeyUMCSOTMZXKFTDM-UHFFFAOYSA-N
XLogP2.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
1,4-dipyridin-2-ylbutan-2-one
CID 105108067
7-methyl-1-pyridin-2-yloctan-3-one
CID 105125665
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66145303
1-(1-ethylpyrazol-4-yl)-4-pyridin-2-ylbutan-2-one
CID 105084640
1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 116557797
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(prop-2-enylamino)propan-2-one
CID 116589922
5-methyl-1-pyridin-2-yloctan-3-one
CID 105091398
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-piperidin-3-ylbutan-2-one
CID 116562412
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one?
The IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one (CID 105110656) is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one is CC(C)Cn1ncnc1CC(=O)CCc1ccccn1.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one?
The InChIKey is UMCSOTMZXKFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-12(2)10-19-15(17-11-18-19)9-14(20)7-6-13-5-3-4-8-16-13/h3-5,8,11-12H,6-7,9-10H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one?
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one has a molecular weight of 272.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one is sourced from PubChem (CID 105110656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).