1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C35H35N5O4S — CID 4171826

About 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4171826) has the molecular formula C35H35N5O4S and a molecular weight of 621.76 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4171826
• Molecular Formula: C35H35N5O4S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.24
• IUPAC Name: 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1)NCc1cccc(-c2ccc(C3OC(CSc4ncn[nH]4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C35H35N5O4S/c41-21-25-9-11-28(12-10-25)32-18-31(22-45-35-38-23-39-40-35)43-33(44-32)29-15-13-27(14-16-29)30-8-4-7-26(17-30)20-37-34(42)36-19-24-5-2-1-3-6-24/h1-17,23,31-33,41H,18-22H2,(H2,36,37,42)(H,38,39,40)
• InChIKey: BMKNHXFCSRUPGG-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 121.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4171826) is 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1cccc(-c2ccc(C3OC(CSc4ncn[nH]4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is BMKNHXFCSRUPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4S/c41-21-25-9-11-28(12-10-25)32-18-31(22-45-35-38-23-39-40-35)43-33(44-32)29-15-13-27(14-16-29)30-8-4-7-26(17-30)20-37-34(42)36-19-24-5-2-1-3-6-24/h1-17,23,31-33,41H,18-22H2,(H2,36,37,42)(H,38,39,40).

What are the key properties of 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 621.76 g/mol, XLogP of 6.30, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4171826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).