1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea

C24H18Cl2N6OS — CID 42750501

About 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea

1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea (PubChem CID 42750501) has the molecular formula C24H18Cl2N6OS and a molecular weight of 509.42 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea.

Molecular Properties

• Compound Name: 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea
• PubChem CID: 42750501
• Molecular Formula: C24H18Cl2N6OS
• Molecular Weight: 509.42 g/mol
• Exact Mass: 508.06
• IUPAC Name: 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea
• SMILES: N#Cc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)cc1
• InChI: InChI=1S/C24H18Cl2N6OS/c25-18-8-11-20(26)21(12-18)32-22(30-31-24(32)34-15-17-4-2-1-3-5-17)14-28-23(33)29-19-9-6-16(13-27)7-10-19/h1-12H,14-15H2,(H2,28,29,33)
• InChIKey: YTUFKMRUHBDIMJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea?

The IUPAC name of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea (CID 42750501) is 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea.

What is the SMILES notation for 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea?

The canonical SMILES for 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)cc1.

What is the InChIKey of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea?

The InChIKey is YTUFKMRUHBDIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N6OS/c25-18-8-11-20(26)21(12-18)32-22(30-31-24(32)34-15-17-4-2-1-3-5-17)14-28-23(33)29-19-9-6-16(13-27)7-10-19/h1-12H,14-15H2,(H2,28,29,33).

What are the key properties of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea?

1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea has a molecular weight of 509.42 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 42750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).