1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C31H35N5O4S — CID 4560032

About 1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4560032) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4560032
• Molecular Formula: C31H35N5O4S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.24
• IUPAC Name: 1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3nncn3C)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H35N5O4S/c1-3-32-30(38)33-17-25-6-4-5-7-27(25)22-12-14-24(15-13-22)29-39-26(19-41-31-35-34-20-36(31)2)16-28(40-29)23-10-8-21(18-37)9-11-23/h4-15,20,26,28-29,37H,3,16-19H2,1-2H3,(H2,32,33,38)
• InChIKey: WOYGQQMEJIGPGN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4560032) is 1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3nncn3C)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is WOYGQQMEJIGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-3-32-30(38)33-17-25-6-4-5-7-27(25)22-12-14-24(15-13-22)29-39-26(19-41-31-35-34-20-36(31)2)16-28(40-29)23-10-8-21(18-37)9-11-23/h4-15,20,26,28-29,37H,3,16-19H2,1-2H3,(H2,32,33,38).

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

1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 573.72 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4560032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).