1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea

C24H21Cl2N5O2S — CID 3898346

IUPAC1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C24H21Cl2N5O2S/c1-33-19-9-5-6-16(12-19)15-34-24-30-29-22(31(24)21-13-17(25)10-11-20(21)26)14-27-23(32)28-18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H2,27,28,32)
InChIKeyJZVCVLZTWBIHTR-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.20
Rot. Bonds8

About 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea

1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea (PubChem CID 3898346) has the molecular formula C24H21Cl2N5O2S and a molecular weight of 514.44 g/mol. Its IUPAC name is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
PubChem CID3898346
Molecular FormulaC24H21Cl2N5O2S
Molecular Weight514.44 g/mol
Exact Mass513.08
IUPAC Name1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C24H21Cl2N5O2S/c1-33-19-9-5-6-16(12-19)15-34-24-30-29-22(31(24)21-13-17(25)10-11-20(21)26)14-27-23(32)28-18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H2,27,28,32)
InChIKeyJZVCVLZTWBIHTR-UHFFFAOYSA-N
XLogP6.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 1065956
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
CID 3989437
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
CID 3461751
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 3503484
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-cyanophenyl)urea
CID 1065870
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
1-(2-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4010175
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 42750501
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 4643351

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea (CID 3898346) is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea is COc1cccc(CSc2nnc(CNC(=O)Nc3ccccc3)n2-c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The InChIKey is JZVCVLZTWBIHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2S/c1-33-19-9-5-6-16(12-19)15-34-24-30-29-22(31(24)21-13-17(25)10-11-20(21)26)14-27-23(32)28-18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H2,27,28,32).
What are the key properties of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea has a molecular weight of 514.44 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 3898346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).