1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H25ClN4O4 — CID 78057905

About 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 78057905) has the molecular formula C28H25ClN4O4 and a molecular weight of 516.99 g/mol. Its IUPAC name is 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 78057905
• Molecular Formula: C28H25ClN4O4
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nc(NC(=O)OC(C)c2ccccc2Cl)n(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)n1
• InChI: InChI=1S/C28H25ClN4O4/c1-17(23-5-3-4-6-24(23)29)37-27(36)31-26-30-18(2)32-33(26)22-13-9-20(10-14-22)19-7-11-21(12-8-19)28(15-16-28)25(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)(H,30,31,32,36)
• InChIKey: GKOQXBLBWIBYHG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 78057905) is 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nc(NC(=O)OC(C)c2ccccc2Cl)n(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)n1.

What is the InChIKey of 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is GKOQXBLBWIBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O4/c1-17(23-5-3-4-6-24(23)29)37-27(36)31-26-30-18(2)32-33(26)22-13-9-20(10-14-22)19-7-11-21(12-8-19)28(15-16-28)25(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)(H,30,31,32,36).

What are the key properties of 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 516.99 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78057905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).