4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C17H19N3S2 — CID 843619

IUPAC4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2[C@H](C)c2ccccc2)cs1
InChIInChI=1S/C17H19N3S2/c1-3-7-15-10-14(11-22-15)16-18-19-17(21)20(16)12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyCAWOEGSOGDTGOS-GFCCVEGCSA-N
MW329.49 g/mol
LogP5.23
Rot. Bonds5

About 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843619) has the molecular formula C17H19N3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843619
Molecular FormulaC17H19N3S2
Molecular Weight329.49 g/mol
Exact Mass329.10
IUPAC Name4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2[C@H](C)c2ccccc2)cs1
InChIInChI=1S/C17H19N3S2/c1-3-7-15-10-14(11-22-15)16-18-19-17(21)20(16)12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyCAWOEGSOGDTGOS-GFCCVEGCSA-N
XLogP5.23
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.23
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 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843619) is 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is CCCc1cc(-c2n[nH]c(=S)n2[C@H](C)c2ccccc2)cs1.
What is the InChIKey of 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CAWOEGSOGDTGOS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3S2/c1-3-7-15-10-14(11-22-15)16-18-19-17(21)20(16)12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 329.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).