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

C15H20N4O — CID 116553018

IUPAC4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCCCn1ncnc1CC(=O)CC(N)c1ccccc1
InChIInChI=1S/C15H20N4O/c1-2-8-19-15(17-11-18-19)10-13(20)9-14(16)12-6-4-3-5-7-12/h3-7,11,14H,2,8-10,16H2,1H3
InChIKeyZGVVDYAHGSNJCB-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.89
Rot. Bonds7

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

4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 116553018) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID116553018
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCCCn1ncnc1CC(=O)CC(N)c1ccccc1
InChIInChI=1S/C15H20N4O/c1-2-8-19-15(17-11-18-19)10-13(20)9-14(16)12-6-4-3-5-7-12/h3-7,11,14H,2,8-10,16H2,1H3
InChIKeyZGVVDYAHGSNJCB-UHFFFAOYSA-N
XLogP1.89
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(1-ethylimidazol-2-yl)-4-phenylbutan-2-one
CID 116552958
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116607530
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
[1-phenyl-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105199354
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596
1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 66147861
1-(2-methylsulfanylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003291
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 105112161
5-amino-5-phenyl-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116570854
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
4-amino-1-(5-ethyl-2-pyridinyl)-4-phenylbutan-2-one
CID 116552960

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one (CID 116553018) is 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one is CCCn1ncnc1CC(=O)CC(N)c1ccccc1.
What is the InChIKey of 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is ZGVVDYAHGSNJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-2-8-19-15(17-11-18-19)10-13(20)9-14(16)12-6-4-3-5-7-12/h3-7,11,14H,2,8-10,16H2,1H3.
What are the key properties of 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one?
4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 272.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 116553018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).