1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea

C19H19N5O3 — CID 126779863

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea (PubChem CID 126779863) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
• PubChem CID: 126779863
• Molecular Formula: C19H19N5O3
• Molecular Weight: 365.39 g/mol
• Exact Mass: 365.15
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
• SMILES: Cc1nc(C(NC(=O)Nc2cccc3c2OCCO3)c2ccccc2)n[nH]1
• InChI: InChI=1S/C19H19N5O3/c1-12-20-18(24-23-12)16(13-6-3-2-4-7-13)22-19(25)21-14-8-5-9-15-17(14)27-11-10-26-15/h2-9,16H,10-11H2,1H3,(H,20,23,24)(H2,21,22,25)
• InChIKey: IPTVLFTXZIYAHM-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.39
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea (CID 126779863) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea is Cc1nc(C(NC(=O)Nc2cccc3c2OCCO3)c2ccccc2)n[nH]1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea?

The InChIKey is IPTVLFTXZIYAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-12-20-18(24-23-12)16(13-6-3-2-4-7-13)22-19(25)21-14-8-5-9-15-17(14)27-11-10-26-15/h2-9,16H,10-11H2,1H3,(H,20,23,24)(H2,21,22,25).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea has a molecular weight of 365.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea is sourced from PubChem (CID 126779863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).