4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C21H19N3OS — CID 2396331

IUPAC4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H19N3OS/c1-16-9-11-17(12-10-16)15-26-21-23-22-20(18-6-3-2-4-7-18)24(21)14-19-8-5-13-25-19/h2-13H,14-15H2,1H3
InChIKeyIWBBFPBBYIJLHZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.19
Rot. Bonds6

About 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 2396331) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID2396331
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H19N3OS/c1-16-9-11-17(12-10-16)15-26-21-23-22-20(18-6-3-2-4-7-18)24(21)14-19-8-5-13-25-19/h2-13H,14-15H2,1H3
InChIKeyIWBBFPBBYIJLHZ-UHFFFAOYSA-N
XLogP5.19
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 3271054
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4279290
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1421362
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 78793305
2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 44620920
3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2441811
3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2481900
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30439424

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 2396331) is 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is Cc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is IWBBFPBBYIJLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-16-9-11-17(12-10-16)15-26-21-23-22-20(18-6-3-2-4-7-18)24(21)14-19-8-5-13-25-19/h2-13H,14-15H2,1H3.
What are the key properties of 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 361.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 2396331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).