4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one

C16H21N3O — CID 105112161

IUPAC4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCCCn1ncnc1CC(=O)CCc1cccc(C)c1
InChIInChI=1S/C16H21N3O/c1-3-9-19-16(17-12-18-19)11-15(20)8-7-14-6-4-5-13(2)10-14/h4-6,10,12H,3,7-9,11H2,1-2H3
InChIKeyMLACBBCPAIZBOM-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.74
Rot. Bonds7

About 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one

4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 105112161) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID105112161
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCCCn1ncnc1CC(=O)CCc1cccc(C)c1
InChIInChI=1S/C16H21N3O/c1-3-9-19-16(17-12-18-19)11-15(20)8-7-14-6-4-5-13(2)10-14/h4-6,10,12H,3,7-9,11H2,1-2H3
InChIKeyMLACBBCPAIZBOM-UHFFFAOYSA-N
XLogP2.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162672
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
2-(3-methylphenyl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-1-ol
CID 79424033
1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 66147861
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 105118053
4-(3-methylphenyl)-1-(3-methyl-2-pyridinyl)butan-2-one
CID 66448415
5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole
CID 79424338
4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116553018
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one
CID 105107735
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one (CID 105112161) is 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one is CCCn1ncnc1CC(=O)CCc1cccc(C)c1.
What is the InChIKey of 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is MLACBBCPAIZBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-9-19-16(17-12-18-19)11-15(20)8-7-14-6-4-5-13(2)10-14/h4-6,10,12H,3,7-9,11H2,1-2H3.
What are the key properties of 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 271.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 105112161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).