4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 6933055

IUPAC4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](Oc1ccccc1-c1ccccc1)c1n[nH]c(=S)n1C
InChIInChI=1S/C17H17N3OS/c1-12(16-18-19-17(22)20(16)2)21-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyRGVMTGIPWBIZHT-GFCCVEGCSA-N
MW311.41 g/mol
LogP4.28
Rot. Bonds4

About 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 6933055) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID6933055
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](Oc1ccccc1-c1ccccc1)c1n[nH]c(=S)n1C
InChIInChI=1S/C17H17N3OS/c1-12(16-18-19-17(22)20(16)2)21-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyRGVMTGIPWBIZHT-GFCCVEGCSA-N
XLogP4.28
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.28
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-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 6933055) is 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione is C[C@@H](Oc1ccccc1-c1ccccc1)c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RGVMTGIPWBIZHT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12(16-18-19-17(22)20(16)2)21-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,19,22)/t12-/m1/s1.
What are the key properties of 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6933055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).