4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C23H21N3OS — CID 1327826

IUPAC4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-21-14-12-19(13-15-21)17-28-23-25-24-22(20-10-6-3-7-11-20)26(23)16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3
InChIKeyDCVDPKVXWSXWTO-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.29
Rot. Bonds7

About 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 1327826) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID1327826
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-21-14-12-19(13-15-21)17-28-23-25-24-22(20-10-6-3-7-11-20)26(23)16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3
InChIKeyDCVDPKVXWSXWTO-UHFFFAOYSA-N
XLogP5.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.29
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-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 1327826) is 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is COc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is DCVDPKVXWSXWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-27-21-14-12-19(13-15-21)17-28-23-25-24-22(20-10-6-3-7-11-20)26(23)16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3.
What are the key properties of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 387.51 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 1327826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).