3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C15H15N3O2S — CID 662459

IUPAC3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3ccco3)n2C)c1
InChIInChI=1S/C15H15N3O2S/c1-18-14(13-7-4-8-20-13)16-17-15(18)21-10-11-5-3-6-12(9-11)19-2/h3-9H,10H2,1-2H3
InChIKeyJXRGPKNQDNZTNX-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.38
Rot. Bonds5

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

3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 662459) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID662459
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3ccco3)n2C)c1
InChIInChI=1S/C15H15N3O2S/c1-18-14(13-7-4-8-20-13)16-17-15(18)21-10-11-5-3-6-12(9-11)19-2/h3-9H,10H2,1-2H3
InChIKeyJXRGPKNQDNZTNX-UHFFFAOYSA-N
XLogP3.38
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 662459) is 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is COc1cccc(CSc2nnc(-c3ccco3)n2C)c1.
What is the InChIKey of 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is JXRGPKNQDNZTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-18-14(13-7-4-8-20-13)16-17-15(18)21-10-11-5-3-6-12(9-11)19-2/h3-9H,10H2,1-2H3.
What are the key properties of 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 301.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 662459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).