4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole

C20H16ClN3OS — CID 7181809

IUPAC4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16ClN3OS/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeySETKVKSECUZABH-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.53
Rot. Bonds6

About 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole

4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 7181809) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
PubChem CID7181809
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16ClN3OS/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeySETKVKSECUZABH-UHFFFAOYSA-N
XLogP5.53
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (CID 7181809) is 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is Clc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is SETKVKSECUZABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2.
What are the key properties of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 381.89 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 7181809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).