1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one

C14H16ClN3O2 — CID 105110355

IUPAC1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCC(C)n1ncnc1CC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-10(2)18-14(16-9-17-18)7-12(19)8-20-13-5-3-4-11(15)6-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyPNGJNXBPNJHPTF-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.70
Rot. Bonds6

About 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one

1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 105110355) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID105110355
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCC(C)n1ncnc1CC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-10(2)18-14(16-9-17-18)7-12(19)8-20-13-5-3-4-11(15)6-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyPNGJNXBPNJHPTF-UHFFFAOYSA-N
XLogP2.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981292
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(3-chlorophenoxy)propan-2-one
CID 105108649
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
1-(3-chlorophenoxy)-3-ethoxypropan-2-one
CID 114553807
3-(3-chlorophenoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
CID 105107078
1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one
CID 105131619
N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(3-chlorophenoxy)acetamide
CID 42387509
1-(3-bromo-5-fluorophenyl)-3-(3-chlorophenoxy)propan-2-one
CID 105118221
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114029038
1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one
CID 105107899
1-(3-chlorophenoxy)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-ol
CID 105109087
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (CID 105110355) is 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is CC(C)n1ncnc1CC(=O)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is PNGJNXBPNJHPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10(2)18-14(16-9-17-18)7-12(19)8-20-13-5-3-4-11(15)6-13/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 293.75 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 105110355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).