3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione

C25H17N3OS — CID 136620870

IUPAC3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(O)ccc1-c1n[nH]c(=S)n1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H17N3OS/c1-14-13-18(29)9-11-19(14)24-26-27-25(30)28(24)21-12-8-17-6-5-15-3-2-4-16-7-10-20(21)23(17)22(15)16/h2-13,29H,1H3,(H,27,30)
InChIKeyVMURLTDTFZBHTF-UHFFFAOYSA-N
MW407.50 g/mol
LogP6.51
Rot. Bonds2

About 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione

3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 136620870) has the molecular formula C25H17N3OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID136620870
Molecular FormulaC25H17N3OS
Molecular Weight407.50 g/mol
Exact Mass407.11
IUPAC Name3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(O)ccc1-c1n[nH]c(=S)n1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H17N3OS/c1-14-13-18(29)9-11-19(14)24-26-27-25(30)28(24)21-12-8-17-6-5-15-3-2-4-16-7-10-20(21)23(17)22(15)16/h2-13,29H,1H3,(H,27,30)
InChIKeyVMURLTDTFZBHTF-UHFFFAOYSA-N
XLogP6.51
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione (CID 136620870) is 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione is Cc1cc(O)ccc1-c1n[nH]c(=S)n1-c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VMURLTDTFZBHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3OS/c1-14-13-18(29)9-11-19(14)24-26-27-25(30)28(24)21-12-8-17-6-5-15-3-2-4-16-7-10-20(21)23(17)22(15)16/h2-13,29H,1H3,(H,27,30).
What are the key properties of 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione?
3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 407.50 g/mol, XLogP of 6.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136620870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).