4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole

C20H27ClN4O2S — CID 86815340

IUPAC4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESClc1ccccc1-n1c(SCCCOC2CCCCO2)nnc1N1CCCC1
InChIInChI=1S/C20H27ClN4O2S/c21-16-8-1-2-9-17(16)25-19(24-11-4-5-12-24)22-23-20(25)28-15-7-14-27-18-10-3-6-13-26-18/h1-2,8-9,18H,3-7,10-15H2
InChIKeyARNVHSCXOLKTNH-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.55
Rot. Bonds8

About 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole

4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 86815340) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID86815340
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESClc1ccccc1-n1c(SCCCOC2CCCCO2)nnc1N1CCCC1
InChIInChI=1S/C20H27ClN4O2S/c21-16-8-1-2-9-17(16)25-19(24-11-4-5-12-24)22-23-20(25)28-15-7-14-27-18-10-3-6-13-26-18/h1-2,8-9,18H,3-7,10-15H2
InChIKeyARNVHSCXOLKTNH-UHFFFAOYSA-N
XLogP4.55
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole (CID 86815340) is 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole is Clc1ccccc1-n1c(SCCCOC2CCCCO2)nnc1N1CCCC1.
What is the InChIKey of 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is ARNVHSCXOLKTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c21-16-8-1-2-9-17(16)25-19(24-11-4-5-12-24)22-23-20(25)28-15-7-14-27-18-10-3-6-13-26-18/h1-2,8-9,18H,3-7,10-15H2.
What are the key properties of 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole?
4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 422.98 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 86815340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).