3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C15H12N4O3S — CID 143232610

IUPAC3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(-c3ccc(N=O)cc3O)n[nH]c2=S)c1
InChIInChI=1S/C15H12N4O3S/c1-22-11-4-2-3-10(8-11)19-14(16-17-15(19)23)12-6-5-9(18-21)7-13(12)20/h2-8,20H,1H3,(H,17,23)
InChIKeyIBTWOORCEBUSEW-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.71
Rot. Bonds4

About 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143232610) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143232610
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(-c3ccc(N=O)cc3O)n[nH]c2=S)c1
InChIInChI=1S/C15H12N4O3S/c1-22-11-4-2-3-10(8-11)19-14(16-17-15(19)23)12-6-5-9(18-21)7-13(12)20/h2-8,20H,1H3,(H,17,23)
InChIKeyIBTWOORCEBUSEW-UHFFFAOYSA-N
XLogP3.71
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
CID 143627816
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435609
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
CID 143589065
3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5311680
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-(2,4-dimethoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184318
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136503231
4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372040
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 2038222

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 143232610) is 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-n2c(-c3ccc(N=O)cc3O)n[nH]c2=S)c1.
What is the InChIKey of 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IBTWOORCEBUSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-22-11-4-2-3-10(8-11)19-14(16-17-15(19)23)12-6-5-9(18-21)7-13(12)20/h2-8,20H,1H3,(H,17,23).
What are the key properties of 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143232610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).