1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea

C28H29N5O3 — CID 121078136

About 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea

1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea (PubChem CID 121078136) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea
• PubChem CID: 121078136
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea
• SMILES: COc1ccc(-c2nn(CCNC(=O)NC(c3ccccc3)c3ccccc3)c(=O)n2C2CC2)cc1
• InChI: InChI=1S/C28H29N5O3/c1-36-24-16-12-22(13-17-24)26-31-32(28(35)33(26)23-14-15-23)19-18-29-27(34)30-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16-17,23,25H,14-15,18-19H2,1H3,(H2,29,30,34)
• InChIKey: AOEMQCRYYGPMAP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea?

The IUPAC name of 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea (CID 121078136) is 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea.

What is the SMILES notation for 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea?

The canonical SMILES for 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea is COc1ccc(-c2nn(CCNC(=O)NC(c3ccccc3)c3ccccc3)c(=O)n2C2CC2)cc1.

What is the InChIKey of 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea?

The InChIKey is AOEMQCRYYGPMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-36-24-16-12-22(13-17-24)26-31-32(28(35)33(26)23-14-15-23)19-18-29-27(34)30-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16-17,23,25H,14-15,18-19H2,1H3,(H2,29,30,34).

What are the key properties of 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea?

1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea has a molecular weight of 483.57 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-3-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]urea is sourced from PubChem (CID 121078136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).