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

C15H14N4S — CID 752428

IUPAC4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H14N4S/c1-11(12-5-3-2-4-6-12)19-14(17-18-15(19)20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)/t11-/m0/s1
InChIKeyPHFZUAFDRUJDIE-NSHDSACASA-N
MW282.37 g/mol
LogP3.61
Rot. Bonds3

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

4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 752428) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID752428
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H14N4S/c1-11(12-5-3-2-4-6-12)19-14(17-18-15(19)20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)/t11-/m0/s1
InChIKeyPHFZUAFDRUJDIE-NSHDSACASA-N
XLogP3.61
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 2945404
4-[(1R)-1-phenylethyl]-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 843619
4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61480439
4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 61460905
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 2982389
4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113486553
4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63927545
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 103112090
N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 61479977
4-(2,3-dimethylbutyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64597187
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 752428) is 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is C[C@@H](c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PHFZUAFDRUJDIE-NSHDSACASA-N. The full InChI is InChI=1S/C15H14N4S/c1-11(12-5-3-2-4-6-12)19-14(17-18-15(19)20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 752428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).