3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole

C20H19N3OS2 — CID 4615252

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1ccc(C)c(CSc2nnc(-c3cccs3)n2Cc2ccco2)c1
InChIInChI=1S/C20H19N3OS2/c1-14-7-8-15(2)16(11-14)13-26-20-22-21-19(18-6-4-10-25-18)23(20)12-17-5-3-9-24-17/h3-11H,12-13H2,1-2H3
InChIKeyPLVRQUCQSNJGCS-UHFFFAOYSA-N
MW381.53 g/mol
LogP5.56
Rot. Bonds6

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole

3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 4615252) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID4615252
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1ccc(C)c(CSc2nnc(-c3cccs3)n2Cc2ccco2)c1
InChIInChI=1S/C20H19N3OS2/c1-14-7-8-15(2)16(11-14)13-26-20-22-21-19(18-6-4-10-25-18)23(20)12-17-5-3-9-24-17/h3-11H,12-13H2,1-2H3
InChIKeyPLVRQUCQSNJGCS-UHFFFAOYSA-N
XLogP5.56
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole (CID 4615252) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole is Cc1ccc(C)c(CSc2nnc(-c3cccs3)n2Cc2ccco2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is PLVRQUCQSNJGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-14-7-8-15(2)16(11-14)13-26-20-22-21-19(18-6-4-10-25-18)23(20)12-17-5-3-9-24-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole?
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 381.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 4615252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).