1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea

C28H30ClN5O3S — CID 3585855

About 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 3585855) has the molecular formula C28H30ClN5O3S and a molecular weight of 552.10 g/mol. Its IUPAC name is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
• PubChem CID: 3585855
• Molecular Formula: C28H30ClN5O3S
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.18
• IUPAC Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2cc(Cl)ccc2C)cc(OC)c1
• InChI: InChI=1S/C28H30ClN5O3S/c1-17-7-6-8-20(11-17)16-38-28-33-32-26(34(28)25-12-21(29)10-9-18(25)2)19(3)30-27(35)31-22-13-23(36-4)15-24(14-22)37-5/h6-15,19H,16H2,1-5H3,(H2,30,31,35)
• InChIKey: BHSFGORMKWHPDV-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.10
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea (CID 3585855) is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea.

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

The canonical SMILES for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea is COc1cc(NC(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2cc(Cl)ccc2C)cc(OC)c1.

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

The InChIKey is BHSFGORMKWHPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3S/c1-17-7-6-8-20(11-17)16-38-28-33-32-26(34(28)25-12-21(29)10-9-18(25)2)19(3)30-27(35)31-22-13-23(36-4)15-24(14-22)37-5/h6-15,19H,16H2,1-5H3,(H2,30,31,35).

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

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 552.10 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 3585855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).