4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

C23H20N6O2S — CID 2987743

IUPAC4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(Cn3c(-c4ccccn4)nc4ccccc43)n[nH]c2=S)c1
InChIInChI=1S/C23H20N6O2S/c1-30-15-10-11-20(31-2)19(13-15)29-21(26-27-23(29)32)14-28-18-9-4-3-7-16(18)25-22(28)17-8-5-6-12-24-17/h3-13H,14H2,1-2H3,(H,27,32)
InChIKeyIAHAPTHQANSBOZ-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.41
Rot. Bonds6

About 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2987743) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2987743
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(Cn3c(-c4ccccn4)nc4ccccc43)n[nH]c2=S)c1
InChIInChI=1S/C23H20N6O2S/c1-30-15-10-11-20(31-2)19(13-15)29-21(26-27-23(29)32)14-28-18-9-4-3-7-16(18)25-22(28)17-8-5-6-12-24-17/h3-13H,14H2,1-2H3,(H,27,32)
InChIKeyIAHAPTHQANSBOZ-UHFFFAOYSA-N
XLogP4.41
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 2987743) is 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(Cn3c(-c4ccccn4)nc4ccccc43)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is IAHAPTHQANSBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-30-15-10-11-20(31-2)19(13-15)29-21(26-27-23(29)32)14-28-18-9-4-3-7-16(18)25-22(28)17-8-5-6-12-24-17/h3-13H,14H2,1-2H3,(H,27,32).
What are the key properties of 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 444.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2987743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).