3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C16H17N3O2S — CID 844228

IUPAC3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(Cn2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C16H17N3O2S/c1-11(2)21-13-7-5-12(6-8-13)10-19-15(17-18-16(19)22)14-4-3-9-20-14/h3-9,11H,10H2,1-2H3,(H,18,22)
InChIKeyLDCGHYZYWPXAHY-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.04
Rot. Bonds5

About 3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 844228) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID844228
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(Cn2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C16H17N3O2S/c1-11(2)21-13-7-5-12(6-8-13)10-19-15(17-18-16(19)22)14-4-3-9-20-14/h3-9,11H,10H2,1-2H3,(H,18,22)
InChIKeyLDCGHYZYWPXAHY-UHFFFAOYSA-N
XLogP4.04
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.04
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-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 844228) is 3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CC(C)Oc1ccc(Cn2c(-c3ccco3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LDCGHYZYWPXAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11(2)21-13-7-5-12(6-8-13)10-19-15(17-18-16(19)22)14-4-3-9-20-14/h3-9,11H,10H2,1-2H3,(H,18,22).
What are the key properties of 3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 315.40 g/mol, XLogP of 4.04, 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-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 844228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).