1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C23H22ClN7OS — CID 133224456

About 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224456) has the molecular formula C23H22ClN7OS and a molecular weight of 480.00 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224456
• Molecular Formula: C23H22ClN7OS
• Molecular Weight: 480.00 g/mol
• Exact Mass: 479.13
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-n3cnnc3)c2C)cc1Cl
• InChI: InChI=1S/C23H22ClN7OS/c1-14-10-17(15(2)31(14)29-12-26-27-13-29)22-21(19-6-4-5-9-25-19)28-23(33)30(22)16-7-8-20(32-3)18(24)11-16/h4-13,21-22H,1-3H3,(H,28,33)
• InChIKey: QEZVTZCIKTUZDW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 73.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.00
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224456) is 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-n3cnnc3)c2C)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is QEZVTZCIKTUZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7OS/c1-14-10-17(15(2)31(14)29-12-26-27-13-29)22-21(19-6-4-5-9-25-19)28-23(33)30(22)16-7-8-20(32-3)18(24)11-16/h4-13,21-22H,1-3H3,(H,28,33).

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 480.00 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).