1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H24N4O4 — CID 71266846

About 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266846) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266846
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1ncnnc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C28H24N4O4/c1-18(19-5-3-2-4-6-19)36-27(35)31-25-24(32-30-17-29-25)22-9-7-20(8-10-22)21-11-13-23(14-12-21)28(15-16-28)26(33)34/h2-14,17-18H,15-16H2,1H3,(H,33,34)(H,29,30,31,35)
• InChIKey: ATPUYCUSGVFQGJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266846) is 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1ncnnc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1.

What is the InChIKey of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is ATPUYCUSGVFQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-18(19-5-3-2-4-6-19)36-27(35)31-25-24(32-30-17-29-25)22-9-7-20(8-10-22)21-11-13-23(14-12-21)28(15-16-28)26(33)34/h2-14,17-18H,15-16H2,1H3,(H,33,34)(H,29,30,31,35).

What are the key properties of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 5.63, 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-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).