[1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate

C19H24ClN3O3 — CID 13055519

IUPAC[1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate
SMILESCC(=O)OC(C(CC1Cc2cc(Cl)ccc2O1)n1cncn1)C(C)(C)C
InChIInChI=1S/C19H24ClN3O3/c1-12(24)25-18(19(2,3)4)16(23-11-21-10-22-23)9-15-8-13-7-14(20)5-6-17(13)26-15/h5-7,10-11,15-16,18H,8-9H2,1-4H3
InChIKeyGTSKGRBOBIMMKL-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.84
Rot. Bonds5

About [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate

[1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate (PubChem CID 13055519) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate.

Molecular Properties

Compound Name[1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate
PubChem CID13055519
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name[1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate
SMILESCC(=O)OC(C(CC1Cc2cc(Cl)ccc2O1)n1cncn1)C(C)(C)C
InChIInChI=1S/C19H24ClN3O3/c1-12(24)25-18(19(2,3)4)16(23-11-21-10-22-23)9-15-8-13-7-14(20)5-6-17(13)26-15/h5-7,10-11,15-16,18H,8-9H2,1-4H3
InChIKeyGTSKGRBOBIMMKL-UHFFFAOYSA-N
XLogP3.84
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate?
The IUPAC name of [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate (CID 13055519) is [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate.
What is the SMILES notation for [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate?
The canonical SMILES for [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate is CC(=O)OC(C(CC1Cc2cc(Cl)ccc2O1)n1cncn1)C(C)(C)C.
What is the InChIKey of [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate?
The InChIKey is GTSKGRBOBIMMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-12(24)25-18(19(2,3)4)16(23-11-21-10-22-23)9-15-8-13-7-14(20)5-6-17(13)26-15/h5-7,10-11,15-16,18H,8-9H2,1-4H3.
What are the key properties of [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate?
[1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate has a molecular weight of 377.87 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-yl] acetate is sourced from PubChem (CID 13055519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).