4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C22H18Cl3N5O2S — CID 66540381

About 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 66540381) has the molecular formula C22H18Cl3N5O2S and a molecular weight of 522.85 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66540381
• Molecular Formula: C22H18Cl3N5O2S
• Molecular Weight: 522.85 g/mol
• Exact Mass: 521.02
• IUPAC Name: 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
• SMILES: COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)c(Cl)cc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H18Cl3N5O2S/c1-31-19-9-14(11-27-30-21(28-29-22(30)33)13-5-7-26-8-6-13)18(25)10-20(19)32-12-15-16(23)3-2-4-17(15)24/h2-10,27H,11-12H2,1H3,(H,29,33)
• InChIKey: UTWWCBQTOMTHIP-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.85
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
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 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 66540381) is 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)c(Cl)cc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

The InChIKey is UTWWCBQTOMTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5O2S/c1-31-19-9-14(11-27-30-21(28-29-22(30)33)13-5-7-26-8-6-13)18(25)10-20(19)32-12-15-16(23)3-2-4-17(15)24/h2-10,27H,11-12H2,1H3,(H,29,33).

What are the key properties of 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 522.85 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66540381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).