3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

C16H18ClN3O3 — CID 54047874

IUPAC3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC1(C(=O)C(Cc2cccc(Cl)c2)n2cncn2)COCOC1
InChIInChI=1S/C16H18ClN3O3/c1-16(7-22-11-23-8-16)15(21)14(20-10-18-9-19-20)6-12-3-2-4-13(17)5-12/h2-5,9-10,14H,6-8,11H2,1H3
InChIKeyLQUXXNVOJBWQJW-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.30
Rot. Bonds5

About 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 54047874) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID54047874
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC1(C(=O)C(Cc2cccc(Cl)c2)n2cncn2)COCOC1
InChIInChI=1S/C16H18ClN3O3/c1-16(7-22-11-23-8-16)15(21)14(20-10-18-9-19-20)6-12-3-2-4-13(17)5-12/h2-5,9-10,14H,6-8,11H2,1H3
InChIKeyLQUXXNVOJBWQJW-UHFFFAOYSA-N
XLogP2.30
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one
CID 68558898
1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 13259212
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12774211
4-amino-N-[1-(3-chlorophenyl)propan-2-yl]-3-methyloxolane-3-carboxamide
CID 66248069
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate
CID 7223756
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-thiophen-2-ylacetamide
CID 51947501
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene
CID 107003146
2-(3-chlorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954217
1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
CID 55019460

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 54047874) is 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is CC1(C(=O)C(Cc2cccc(Cl)c2)n2cncn2)COCOC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is LQUXXNVOJBWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-16(7-22-11-23-8-16)15(21)14(20-10-18-9-19-20)6-12-3-2-4-13(17)5-12/h2-5,9-10,14H,6-8,11H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 335.79 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 54047874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).