3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C17H13F2N3OS — CID 135665922

IUPAC3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S
InChIInChI=1S/C17H13F2N3OS/c1-2-7-22-16(20-21-17(22)24)13-8-10(3-6-15(13)23)12-5-4-11(18)9-14(12)19/h2-6,8-9,23H,1,7H2,(H,21,24)
InChIKeyTVGZATDQIDYVQL-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.44
Rot. Bonds4

About 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 135665922) has the molecular formula C17H13F2N3OS and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID135665922
Molecular FormulaC17H13F2N3OS
Molecular Weight345.37 g/mol
Exact Mass345.07
IUPAC Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S
InChIInChI=1S/C17H13F2N3OS/c1-2-7-22-16(20-21-17(22)24)13-8-10(3-6-15(13)23)12-5-4-11(18)9-14(12)19/h2-6,8-9,23H,1,7H2,(H,21,24)
InChIKeyTVGZATDQIDYVQL-UHFFFAOYSA-N
XLogP4.44
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 719792
4-(4-Benzyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,5-dien-1-one
CID 801877
3-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)-2-naphthalenone
CID 860814
5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 135511921
2-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135651165
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1510515
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 135665921
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135665923

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 135665922) is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TVGZATDQIDYVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3OS/c1-2-7-22-16(20-21-17(22)24)13-8-10(3-6-15(13)23)12-5-4-11(18)9-14(12)19/h2-6,8-9,23H,1,7H2,(H,21,24).
What are the key properties of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 345.37 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135665922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).