1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea

C19H25N7O — CID 118778636

About 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea

1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea (PubChem CID 118778636) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• PubChem CID: 118778636
• Molecular Formula: C19H25N7O
• Molecular Weight: 367.46 g/mol
• Exact Mass: 367.21
• IUPAC Name: 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• SMILES: CC(C)(C)C(Cn1ccnc1)NC(=O)Nc1cccc(Cn2cncn2)c1
• InChI: InChI=1S/C19H25N7O/c1-19(2,3)17(11-25-8-7-20-13-25)24-18(27)23-16-6-4-5-15(9-16)10-26-14-21-12-22-26/h4-9,12-14,17H,10-11H2,1-3H3,(H2,23,24,27)
• InChIKey: QKJJCTRTVZQQEU-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.46
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?

The IUPAC name of 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea (CID 118778636) is 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea.

What is the SMILES notation for 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?

The canonical SMILES for 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea is CC(C)(C)C(Cn1ccnc1)NC(=O)Nc1cccc(Cn2cncn2)c1.

What is the InChIKey of 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?

The InChIKey is QKJJCTRTVZQQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-19(2,3)17(11-25-8-7-20-13-25)24-18(27)23-16-6-4-5-15(9-16)10-26-14-21-12-22-26/h4-9,12-14,17H,10-11H2,1-3H3,(H2,23,24,27).

What are the key properties of 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?

1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea has a molecular weight of 367.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 118778636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).