4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C16H15N3O3S — CID 892621

IUPAC4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3cccc(O)c3)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3O3S/c1-21-12-6-7-14(22-2)13(9-12)19-15(17-18-16(19)23)10-4-3-5-11(20)8-10/h3-9,20H,1-2H3,(H,18,23)
InChIKeyKCTMRTNTEAGLQH-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.32
Rot. Bonds4

About 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 892621) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID892621
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3cccc(O)c3)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3O3S/c1-21-12-6-7-14(22-2)13(9-12)19-15(17-18-16(19)23)10-4-3-5-11(20)8-10/h3-9,20H,1-2H3,(H,18,23)
InChIKeyKCTMRTNTEAGLQH-UHFFFAOYSA-N
XLogP3.32
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 892621) is 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(-c3cccc(O)c3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KCTMRTNTEAGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-12-6-7-14(22-2)13(9-12)19-15(17-18-16(19)23)10-4-3-5-11(20)8-10/h3-9,20H,1-2H3,(H,18,23).
What are the key properties of 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 329.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 892621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).