2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol

C18H22ClN5O2 — CID 131899456

About 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol

2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 131899456) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol
• PubChem CID: 131899456
• Molecular Formula: C18H22ClN5O2
• Molecular Weight: 375.86 g/mol
• Exact Mass: 375.15
• IUPAC Name: 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol
• SMILES: CC(C)c1cc(-c2nc(COc3cccc(Cl)c3)nn2CCO)n(C)n1
• InChI: InChI=1S/C18H22ClN5O2/c1-12(2)15-10-16(23(3)21-15)18-20-17(22-24(18)7-8-25)11-26-14-6-4-5-13(19)9-14/h4-6,9-10,12,25H,7-8,11H2,1-3H3
• InChIKey: TUYVEDYMJCKFIA-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.86
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol?

The IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol (CID 131899456) is 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol.

What is the SMILES notation for 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol?

The canonical SMILES for 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol is CC(C)c1cc(-c2nc(COc3cccc(Cl)c3)nn2CCO)n(C)n1.

What is the InChIKey of 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol?

The InChIKey is TUYVEDYMJCKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-12(2)15-10-16(23(3)21-15)18-20-17(22-24(18)7-8-25)11-26-14-6-4-5-13(19)9-14/h4-6,9-10,12,25H,7-8,11H2,1-3H3.

What are the key properties of 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol?

2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 375.86 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 131899456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).