[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate

C15H14ClN3O3 — CID 71988177

IUPAC[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate
SMILESO=C(OC(Cn1cncn1)c1ccc(Cl)cc1)C1=COCC1
InChIInChI=1S/C15H14ClN3O3/c16-13-3-1-11(2-4-13)14(7-19-10-17-9-18-19)22-15(20)12-5-6-21-8-12/h1-4,8-10,14H,5-7H2
InChIKeyZTPGWLBECWGXOD-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.52
Rot. Bonds5

About [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate (PubChem CID 71988177) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate
PubChem CID71988177
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate
SMILESO=C(OC(Cn1cncn1)c1ccc(Cl)cc1)C1=COCC1
InChIInChI=1S/C15H14ClN3O3/c16-13-3-1-11(2-4-13)14(7-19-10-17-9-18-19)22-15(20)12-5-6-21-8-12/h1-4,8-10,14H,5-7H2
InChIKeyZTPGWLBECWGXOD-UHFFFAOYSA-N
XLogP2.52
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 78903841
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55855976
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 78903839
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
CID 134693458
1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole
CID 154227626
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70382628
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175114799
1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole
CID 3009096
1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole
CID 175710478
(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445064
N-[(S)-(4-chlorophenyl)-cyclopentylmethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95288063

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate (CID 71988177) is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate is O=C(OC(Cn1cncn1)c1ccc(Cl)cc1)C1=COCC1.
What is the InChIKey of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate?
The InChIKey is ZTPGWLBECWGXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c16-13-3-1-11(2-4-13)14(7-19-10-17-9-18-19)22-15(20)12-5-6-21-8-12/h1-4,8-10,14H,5-7H2.
What are the key properties of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate?
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate has a molecular weight of 319.75 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 71988177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).