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

C14H13N3OS — CID 50985808

IUPAC3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C14H13N3OS/c1-10(11-6-3-2-4-7-11)17-13(15-16-14(17)19)12-8-5-9-18-12/h2-10H,1H3,(H,16,19)
InChIKeyFFBFXWUGXRIUAC-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.81
Rot. Bonds3

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

3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 50985808) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID50985808
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C14H13N3OS/c1-10(11-6-3-2-4-7-11)17-13(15-16-14(17)19)12-8-5-9-18-12/h2-10H,1H3,(H,16,19)
InChIKeyFFBFXWUGXRIUAC-UHFFFAOYSA-N
XLogP3.81
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 50985808) is 3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is CC(c1ccccc1)n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FFBFXWUGXRIUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-10(11-6-3-2-4-7-11)17-13(15-16-14(17)19)12-8-5-9-18-12/h2-10H,1H3,(H,16,19).
What are the key properties of 3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 50985808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).