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

C31H35ClN6O2 — CID 67521625

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

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2-propan-2-ylphenyl)urea (PubChem CID 67521625) has the molecular formula C31H35ClN6O2 and a molecular weight of 559.11 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-propan-2-ylphenyl)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-propan-2-ylphenyl)urea
• PubChem CID: 67521625
• Molecular Formula: C31H35ClN6O2
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.25
• IUPAC Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2-propan-2-ylphenyl)urea
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccccc2C(C)C)C2CCCC2)cc1Cl
• InChI: InChI=1S/C31H35ClN6O2/c1-21(2)25-10-6-7-11-27(25)34-31(39)37(24-8-4-5-9-24)18-19-38-30(23-12-13-28(40-3)26(32)20-23)35-29(36-38)22-14-16-33-17-15-22/h6-7,10-17,20-21,24H,4-5,8-9,18-19H2,1-3H3,(H,34,39)
• InChIKey: VNTNDAYEZZDAJZ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-propan-2-ylphenyl)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-propan-2-ylphenyl)urea (CID 67521625) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)urea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccccc2C(C)C)C2CCCC2)cc1Cl.

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-propan-2-ylphenyl)urea?

The InChIKey is VNTNDAYEZZDAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O2/c1-21(2)25-10-6-7-11-27(25)34-31(39)37(24-8-4-5-9-24)18-19-38-30(23-12-13-28(40-3)26(32)20-23)35-29(36-38)22-14-16-33-17-15-22/h6-7,10-17,20-21,24H,4-5,8-9,18-19H2,1-3H3,(H,34,39).

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-propan-2-ylphenyl)urea?

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2-propan-2-ylphenyl)urea has a molecular weight of 559.11 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-propan-2-ylphenyl)urea is sourced from PubChem (CID 67521625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).