4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C15H15N3O2S — CID 2815828

IUPAC4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(Cc2n[nH]c(=S)n2Cc2ccco2)c1
InChIInChI=1S/C15H15N3O2S/c1-19-12-5-2-4-11(8-12)9-14-16-17-15(21)18(14)10-13-6-3-7-20-13/h2-8H,9-10H2,1H3,(H,17,21)
InChIKeyNVOGKKGHHLWPPY-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.18
Rot. Bonds5

About 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2815828) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2815828
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(Cc2n[nH]c(=S)n2Cc2ccco2)c1
InChIInChI=1S/C15H15N3O2S/c1-19-12-5-2-4-11(8-12)9-14-16-17-15(21)18(14)10-13-6-3-7-20-13/h2-8H,9-10H2,1H3,(H,17,21)
InChIKeyNVOGKKGHHLWPPY-UHFFFAOYSA-N
XLogP3.18
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 2815828) is 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1cccc(Cc2n[nH]c(=S)n2Cc2ccco2)c1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NVOGKKGHHLWPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-19-12-5-2-4-11(8-12)9-14-16-17-15(21)18(14)10-13-6-3-7-20-13/h2-8H,9-10H2,1H3,(H,17,21).
What are the key properties of 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 301.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2815828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).