4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C19H17N3O3S — CID 143589023

IUPAC4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=Cc1cccc(-n2c(-c3cc(OC)c(O)cc3O)n[nH]c2=S)c1C=C
InChIInChI=1S/C19H17N3O3S/c1-4-11-7-6-8-14(12(11)5-2)22-18(20-21-19(22)26)13-9-17(25-3)16(24)10-15(13)23/h4-10,23-24H,1-2H2,3H3,(H,21,26)
InChIKeyCVWITPGGOWAVIK-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.30
Rot. Bonds5

About 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143589023) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143589023
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=Cc1cccc(-n2c(-c3cc(OC)c(O)cc3O)n[nH]c2=S)c1C=C
InChIInChI=1S/C19H17N3O3S/c1-4-11-7-6-8-14(12(11)5-2)22-18(20-21-19(22)26)13-9-17(25-3)16(24)10-15(13)23/h4-10,23-24H,1-2H2,3H3,(H,21,26)
InChIKeyCVWITPGGOWAVIK-UHFFFAOYSA-N
XLogP4.30
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
[4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate
CID 137157455
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(7-methoxy-2-methyl-1-benzofuran-4-yl)-1H-1,2,4-triazole-5-thione
CID 135491749
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione
CID 137155846
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589112
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 143589154
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 143627674
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 135616800
[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride
CID 160588914

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 143589023) is 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione is C=Cc1cccc(-n2c(-c3cc(OC)c(O)cc3O)n[nH]c2=S)c1C=C.
What is the InChIKey of 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CVWITPGGOWAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-4-11-7-6-8-14(12(11)5-2)22-18(20-21-19(22)26)13-9-17(25-3)16(24)10-15(13)23/h4-10,23-24H,1-2H2,3H3,(H,21,26).
What are the key properties of 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 367.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143589023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).