3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione

C19H15N3O2S — CID 2735499

IUPAC3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H15N3O2S/c25-19-21-20-18(17-7-4-12-23-17)22(19)15-8-10-16(11-9-15)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,25)
InChIKeyQXDIZBGNNXNFHG-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.77
Rot. Bonds5

About 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2735499) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2735499
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H15N3O2S/c25-19-21-20-18(17-7-4-12-23-17)22(19)15-8-10-16(11-9-15)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,25)
InChIKeyQXDIZBGNNXNFHG-UHFFFAOYSA-N
XLogP4.77
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.77
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 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2735499) is 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QXDIZBGNNXNFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c25-19-21-20-18(17-7-4-12-23-17)22(19)15-8-10-16(11-9-15)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,25).
What are the key properties of 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 349.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2735499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).