[1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate

C17H22ClN3O3 — CID 70465769

IUPAC[1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate
SMILESCC(=O)OC(COc1ccc(Cl)cc1)(Cn1cnnc1)C(C)(C)C
InChIInChI=1S/C17H22ClN3O3/c1-13(22)24-17(16(2,3)4,9-21-11-19-20-12-21)10-23-15-7-5-14(18)6-8-15/h5-8,11-12H,9-10H2,1-4H3
InChIKeyOFKPEIBRPWQTAZ-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.36
Rot. Bonds6

About [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate

[1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate (PubChem CID 70465769) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate.

Molecular Properties

Compound Name[1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate
PubChem CID70465769
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name[1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate
SMILESCC(=O)OC(COc1ccc(Cl)cc1)(Cn1cnnc1)C(C)(C)C
InChIInChI=1S/C17H22ClN3O3/c1-13(22)24-17(16(2,3)4,9-21-11-19-20-12-21)10-23-15-7-5-14(18)6-8-15/h5-8,11-12H,9-10H2,1-4H3
InChIKeyOFKPEIBRPWQTAZ-UHFFFAOYSA-N
XLogP3.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate with MolForge

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Related Compounds

4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 679161
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
2-[tert-butyl-[2-(4-chlorophenoxy)acetyl]amino]acetic acid
CID 79266477
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
(4-chlorophenyl) acetate
CID 13410
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
5-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
CID 13269108
(4-chlorophenyl) 1,2,4-triazole-4-carboxylate
CID 21059110

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate?
The IUPAC name of [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate (CID 70465769) is [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate.
What is the SMILES notation for [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate?
The canonical SMILES for [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate is CC(=O)OC(COc1ccc(Cl)cc1)(Cn1cnnc1)C(C)(C)C.
What is the InChIKey of [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate?
The InChIKey is OFKPEIBRPWQTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-13(22)24-17(16(2,3)4,9-21-11-19-20-12-21)10-23-15-7-5-14(18)6-8-15/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate?
[1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate has a molecular weight of 351.83 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate is sourced from PubChem (CID 70465769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).