1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

C21H17Cl3N6O2 — CID 19275709

About 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide

1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19275709) has the molecular formula C21H17Cl3N6O2 and a molecular weight of 491.77 g/mol. Its IUPAC name is 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19275709
• Molecular Formula: C21H17Cl3N6O2
• Molecular Weight: 491.77 g/mol
• Exact Mass: 490.05
• IUPAC Name: 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)n2)c1
• InChI: InChI=1S/C21H17Cl3N6O2/c1-13-2-4-16(23)19(8-13)32-12-29-7-6-18(27-29)20(31)26-21-25-11-30(28-21)10-14-3-5-15(22)17(24)9-14/h2-9,11H,10,12H2,1H3,(H,26,28,31)
• InChIKey: GSXOUOGIPAQHMJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.77
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19275709) is 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)n2)c1.

What is the InChIKey of 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

The InChIKey is GSXOUOGIPAQHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N6O2/c1-13-2-4-16(23)19(8-13)32-12-29-7-6-18(27-29)20(31)26-21-25-11-30(28-21)10-14-3-5-15(22)17(24)9-14/h2-9,11H,10,12H2,1H3,(H,26,28,31).

What are the key properties of 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?

1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 491.77 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).