1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C17H13N9O — CID 174221938

About 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 174221938) has the molecular formula C17H13N9O and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
• PubChem CID: 174221938
• Molecular Formula: C17H13N9O
• Molecular Weight: 359.35 g/mol
• Exact Mass: 359.12
• IUPAC Name: 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
• SMILES: CC(NC(=O)Nc1ccc(C#N)c(C#N)c1)c1ncnn1-c1ncccn1
• InChI: InChI=1S/C17H13N9O/c1-11(15-22-10-23-26(15)16-20-5-2-6-21-16)24-17(27)25-14-4-3-12(8-18)13(7-14)9-19/h2-7,10-11H,1H3,(H2,24,25,27)
• InChIKey: GYOZCKKESLDCAJ-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 145.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.35
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The IUPAC name of 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 174221938) is 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

What is the SMILES notation for 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The canonical SMILES for 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)Nc1ccc(C#N)c(C#N)c1)c1ncnn1-c1ncccn1.

What is the InChIKey of 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The InChIKey is GYOZCKKESLDCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N9O/c1-11(15-22-10-23-26(15)16-20-5-2-6-21-16)24-17(27)25-14-4-3-12(8-18)13(7-14)9-19/h2-7,10-11H,1H3,(H2,24,25,27).

What are the key properties of 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 359.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 174221938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).