2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine

C20H21ClN4O — CID 132655335

IUPAC2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
SMILESCCc1ccc(N2CCOC2c2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C20H21ClN4O/c1-2-15-5-9-18(10-6-15)25-11-12-26-20(25)19-14-24(23-22-19)13-16-3-7-17(21)8-4-16/h3-10,14,20H,2,11-13H2,1H3
InChIKeyISDQPUNVVPRBAC-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.08
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine

2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine (PubChem CID 132655335) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
PubChem CID132655335
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
SMILESCCc1ccc(N2CCOC2c2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C20H21ClN4O/c1-2-15-5-9-18(10-6-15)25-11-12-26-20(25)19-14-24(23-22-19)13-16-3-7-17(21)8-4-16/h3-10,14,20H,2,11-13H2,1H3
InChIKeyISDQPUNVVPRBAC-UHFFFAOYSA-N
XLogP4.08
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine (CID 132655335) is 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine is CCc1ccc(N2CCOC2c2cn(Cc3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine?
The InChIKey is ISDQPUNVVPRBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-2-15-5-9-18(10-6-15)25-11-12-26-20(25)19-14-24(23-22-19)13-16-3-7-17(21)8-4-16/h3-10,14,20H,2,11-13H2,1H3.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine?
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine has a molecular weight of 368.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine is sourced from PubChem (CID 132655335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).