1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one

C17H23N3O — CID 105110644

IUPAC1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CCCc1ccccc1
InChIInChI=1S/C17H23N3O/c1-14(2)12-20-17(18-13-19-20)11-16(21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3
InChIKeyRKYHRHVRXYTWFI-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.07
Rot. Bonds8

About 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one (PubChem CID 105110644) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
PubChem CID105110644
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CCCc1ccccc1
InChIInChI=1S/C17H23N3O/c1-14(2)12-20-17(18-13-19-20)11-16(21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3
InChIKeyRKYHRHVRXYTWFI-UHFFFAOYSA-N
XLogP3.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66064586
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79423998
1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 116557797
1-(2-chlorofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106691105
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981946
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one?
The IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one (CID 105110644) is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one is CC(C)Cn1ncnc1CC(=O)CCCc1ccccc1.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one?
The InChIKey is RKYHRHVRXYTWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14(2)12-20-17(18-13-19-20)11-16(21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one?
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one has a molecular weight of 285.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one is sourced from PubChem (CID 105110644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).