4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione

C27H23N3O3S — CID 87561122

IUPAC4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OC)c1-c1ccccc1
InChIInChI=1S/C27H23N3O3S/c1-31-21-16-22(32-2)24(25(33-3)23(21)18-11-5-4-6-12-18)26-28-29-27(34)30(26)20-15-9-13-17-10-7-8-14-19(17)20/h4-16H,1-3H3,(H,29,34)
InChIKeyHAEUAVDECBGIPL-UHFFFAOYSA-N
MW469.57 g/mol
LogP6.44
Rot. Bonds6

About 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione

4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 87561122) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID87561122
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OC)c1-c1ccccc1
InChIInChI=1S/C27H23N3O3S/c1-31-21-16-22(32-2)24(25(33-3)23(21)18-11-5-4-6-12-18)26-28-29-27(34)30(26)20-15-9-13-17-10-7-8-14-19(17)20/h4-16H,1-3H3,(H,29,34)
InChIKeyHAEUAVDECBGIPL-UHFFFAOYSA-N
XLogP6.44
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
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-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione (CID 87561122) is 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(OC)c(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OC)c1-c1ccccc1.
What is the InChIKey of 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HAEUAVDECBGIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-31-21-16-22(32-2)24(25(33-3)23(21)18-11-5-4-6-12-18)26-28-29-27(34)30(26)20-15-9-13-17-10-7-8-14-19(17)20/h4-16H,1-3H3,(H,29,34).
What are the key properties of 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 469.57 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 87561122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).