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

C28H30ClN5O4S — CID 42753419

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

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 42753419) has the molecular formula C28H30ClN5O4S and a molecular weight of 568.10 g/mol. Its IUPAC name is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)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-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
• PubChem CID: 42753419
• Molecular Formula: C28H30ClN5O4S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.17
• IUPAC Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
• SMILES: COc1cccc(CSc2nnc(C(C)NC(=O)Nc3cc(OC)cc(OC)c3)n2-c2cc(Cl)ccc2C)c1
• InChI: InChI=1S/C28H30ClN5O4S/c1-17-9-10-20(29)12-25(17)34-26(32-33-28(34)39-16-19-7-6-8-22(11-19)36-3)18(2)30-27(35)31-21-13-23(37-4)15-24(14-21)38-5/h6-15,18H,16H2,1-5H3,(H2,30,31,35)
• InChIKey: NCTBOBDPMCMEBF-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)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-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea (CID 42753419) is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea is COc1cccc(CSc2nnc(C(C)NC(=O)Nc3cc(OC)cc(OC)c3)n2-c2cc(Cl)ccc2C)c1.

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

The InChIKey is NCTBOBDPMCMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S/c1-17-9-10-20(29)12-25(17)34-26(32-33-28(34)39-16-19-7-6-8-22(11-19)36-3)18(2)30-27(35)31-21-13-23(37-4)15-24(14-21)38-5/h6-15,18H,16H2,1-5H3,(H2,30,31,35).

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

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 568.10 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 42753419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).