3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C19H19N3OS — CID 6933056

IUPAC3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c([C@H](C)Oc2ccccc2-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C19H19N3OS/c1-3-13-22-18(20-21-19(22)24)14(2)23-17-12-8-7-11-16(17)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3,(H,21,24)/t14-/m0/s1
InChIKeyOFSPLVTZEAJBQD-AWEZNQCLSA-N
MW337.45 g/mol
LogP4.93
Rot. Bonds6

About 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 6933056) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID6933056
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c([C@H](C)Oc2ccccc2-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C19H19N3OS/c1-3-13-22-18(20-21-19(22)24)14(2)23-17-12-8-7-11-16(17)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3,(H,21,24)/t14-/m0/s1
InChIKeyOFSPLVTZEAJBQD-AWEZNQCLSA-N
XLogP4.93
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 6933055
3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 26871070
3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 40642170
3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3758469
3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 40622369
N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 97036919
3-(2-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 695720
3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092834
2-methyl-N-[(1S)-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 1092809
3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27460639
4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 17376790
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 17060534

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 6933056) is 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c([C@H](C)Oc2ccccc2-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OFSPLVTZEAJBQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-3-13-22-18(20-21-19(22)24)14(2)23-17-12-8-7-11-16(17)15-9-5-4-6-10-15/h3-12,14H,1,13H2,2H3,(H,21,24)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 337.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6933056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).