1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea

C30H33ClN6O4 — CID 67521784

About 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea (PubChem CID 67521784) has the molecular formula C30H33ClN6O4 and a molecular weight of 577.09 g/mol. Its IUPAC name is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea
• PubChem CID: 67521784
• Molecular Formula: C30H33ClN6O4
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.23
• IUPAC Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea
• SMILES: COc1ccc(OC)c(NC(=O)N(CCn2nc(-c3ccncc3)nc2-c2ccc(OC)c(Cl)c2)C2CCCC2)c1
• InChI: InChI=1S/C30H33ClN6O4/c1-39-23-9-11-27(41-3)25(19-23)33-30(38)36(22-6-4-5-7-22)16-17-37-29(21-8-10-26(40-2)24(31)18-21)34-28(35-37)20-12-14-32-15-13-20/h8-15,18-19,22H,4-7,16-17H2,1-3H3,(H,33,38)
• InChIKey: IIQJVOUEZXJLMY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea?

The IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea (CID 67521784) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea.

What is the SMILES notation for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea?

The canonical SMILES for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)N(CCn2nc(-c3ccncc3)nc2-c2ccc(OC)c(Cl)c2)C2CCCC2)c1.

What is the InChIKey of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea?

The InChIKey is IIQJVOUEZXJLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O4/c1-39-23-9-11-27(41-3)25(19-23)33-30(38)36(22-6-4-5-7-22)16-17-37-29(21-8-10-26(40-2)24(31)18-21)34-28(35-37)20-12-14-32-15-13-20/h8-15,18-19,22H,4-7,16-17H2,1-3H3,(H,33,38).

What are the key properties of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea?

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 577.09 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 67521784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).