1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

C20H18N8O — CID 47076580

About 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (PubChem CID 47076580) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
• PubChem CID: 47076580
• Molecular Formula: C20H18N8O
• Molecular Weight: 386.42 g/mol
• Exact Mass: 386.16
• IUPAC Name: 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2cncn2)nc1)N(Cc1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C20H18N8O/c29-20(26-18-3-4-19(24-11-18)28-15-23-14-25-28)27(12-16-5-8-21-9-6-16)13-17-2-1-7-22-10-17/h1-11,14-15H,12-13H2,(H,26,29)
• InChIKey: BXBOZGKUJWODRM-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.42
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?

The IUPAC name of 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (CID 47076580) is 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is O=C(Nc1ccc(-n2cncn2)nc1)N(Cc1ccncc1)Cc1cccnc1.

What is the InChIKey of 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?

The InChIKey is BXBOZGKUJWODRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O/c29-20(26-18-3-4-19(24-11-18)28-15-23-14-25-28)27(12-16-5-8-21-9-6-16)13-17-2-1-7-22-10-17/h1-11,14-15H,12-13H2,(H,26,29).

What are the key properties of 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?

1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea has a molecular weight of 386.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 47076580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).