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

C27H29N5O4S — CID 1065926

IUPAC1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3ccc(OC)cc3OC)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C27H29N5O4S/c1-18-8-10-20(11-9-18)32-25(30-31-27(32)37-17-19-6-5-7-21(14-19)34-2)16-28-26(33)29-23-13-12-22(35-3)15-24(23)36-4/h5-15H,16-17H2,1-4H3,(H2,28,29,33)
InChIKeyAMSVCZIZENDGTP-UHFFFAOYSA-N
MW519.63 g/mol
LogP5.22
Rot. Bonds10

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

1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 1065926) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
PubChem CID1065926
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3ccc(OC)cc3OC)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C27H29N5O4S/c1-18-8-10-20(11-9-18)32-25(30-31-27(32)37-17-19-6-5-7-21(14-19)34-2)16-28-26(33)29-23-13-12-22(35-3)15-24(23)36-4/h5-15H,16-17H2,1-4H3,(H2,28,29,33)
InChIKeyAMSVCZIZENDGTP-UHFFFAOYSA-N
XLogP5.22
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea 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-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065896
1-(2-fluorophenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065834
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 3284027
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4007113
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3337716
2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4312117
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
CID 42659238
1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 3929976
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 3933903
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-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea (CID 1065926) is 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea is COc1cccc(CSc2nnc(CNC(=O)Nc3ccc(OC)cc3OC)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea?
The InChIKey is AMSVCZIZENDGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-18-8-10-20(11-9-18)32-25(30-31-27(32)37-17-19-6-5-7-21(14-19)34-2)16-28-26(33)29-23-13-12-22(35-3)15-24(23)36-4/h5-15H,16-17H2,1-4H3,(H2,28,29,33).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea?
1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 519.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 1065926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).