3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione

C19H19N3O2S — CID 143589112

IUPAC3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3cc(C4CC4)c(O)cc3O)n[nH]c2=S)c1C
InChIInChI=1S/C19H19N3O2S/c1-10-4-3-5-15(11(10)2)22-18(20-21-19(22)25)14-8-13(12-6-7-12)16(23)9-17(14)24/h3-5,8-9,12,23-24H,6-7H2,1-2H3,(H,21,25)
InChIKeyJTRYRGXNAILQQY-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.50
Rot. Bonds3

About 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione

3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143589112) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143589112
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3cc(C4CC4)c(O)cc3O)n[nH]c2=S)c1C
InChIInChI=1S/C19H19N3O2S/c1-10-4-3-5-15(11(10)2)22-18(20-21-19(22)25)14-8-13(12-6-7-12)16(23)9-17(14)24/h3-5,8-9,12,23-24H,6-7H2,1-2H3,(H,21,25)
InChIKeyJTRYRGXNAILQQY-UHFFFAOYSA-N
XLogP4.50
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione
CID 135414457
4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135621832
3-(2-chlorophenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 2164226
4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 46398742
4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 28830678
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-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
CID 4072251
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 143589112) is 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(-c3cc(C4CC4)c(O)cc3O)n[nH]c2=S)c1C.
What is the InChIKey of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JTRYRGXNAILQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-10-4-3-5-15(11(10)2)22-18(20-21-19(22)25)14-8-13(12-6-7-12)16(23)9-17(14)24/h3-5,8-9,12,23-24H,6-7H2,1-2H3,(H,21,25).
What are the key properties of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 353.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143589112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).