1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea

C22H22N6O2 — CID 121078336

About 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea

1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea (PubChem CID 121078336) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
• PubChem CID: 121078336
• Molecular Formula: C22H22N6O2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.18
• IUPAC Name: 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
• SMILES: Cn1c(-c2cccnc2)nn(CCNC(=O)NCc2cccc3ccccc23)c1=O
• InChI: InChI=1S/C22H22N6O2/c1-27-20(18-9-5-11-23-14-18)26-28(22(27)30)13-12-24-21(29)25-15-17-8-4-7-16-6-2-3-10-19(16)17/h2-11,14H,12-13,15H2,1H3,(H2,24,25,29)
• InChIKey: MFOMLBYJEMTMAY-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea?

The IUPAC name of 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea (CID 121078336) is 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea.

What is the SMILES notation for 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea?

The canonical SMILES for 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea is Cn1c(-c2cccnc2)nn(CCNC(=O)NCc2cccc3ccccc23)c1=O.

What is the InChIKey of 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea?

The InChIKey is MFOMLBYJEMTMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-27-20(18-9-5-11-23-14-18)26-28(22(27)30)13-12-24-21(29)25-15-17-8-4-7-16-6-2-3-10-19(16)17/h2-11,14H,12-13,15H2,1H3,(H2,24,25,29).

What are the key properties of 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea?

1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea has a molecular weight of 402.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 121078336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).