3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

C22H20Cl2N4O2S — CID 46696595

IUPAC3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCOCCCn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H20Cl2N4O2S/c1-29-12-4-11-28-21(18-5-2-3-6-19(18)24)25-26-22(28)31-14-17-13-20(27-30-17)15-7-9-16(23)10-8-15/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyCNOVBUFUOJKKHL-UHFFFAOYSA-N
MW475.40 g/mol
LogP6.24
Rot. Bonds9

About 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 46696595) has the molecular formula C22H20Cl2N4O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID46696595
Molecular FormulaC22H20Cl2N4O2S
Molecular Weight475.40 g/mol
Exact Mass474.07
IUPAC Name3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCOCCCn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H20Cl2N4O2S/c1-29-12-4-11-28-21(18-5-2-3-6-19(18)24)25-26-22(28)31-14-17-13-20(27-30-17)15-7-9-16(23)10-8-15/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyCNOVBUFUOJKKHL-UHFFFAOYSA-N
XLogP6.24
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 46696595) is 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is COCCCn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is CNOVBUFUOJKKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S/c1-29-12-4-11-28-21(18-5-2-3-6-19(18)24)25-26-22(28)31-14-17-13-20(27-30-17)15-7-9-16(23)10-8-15/h2-3,5-10,13H,4,11-12,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 475.40 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 46696595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).