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

C26H25Cl2N5O2S — CID 3503484

IUPAC1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H25Cl2N5O2S/c1-16-7-9-20(11-17(16)2)30-25(34)29-14-24-31-32-26(33(24)23-10-8-19(27)13-22(23)28)36-15-18-5-4-6-21(12-18)35-3/h4-13H,14-15H2,1-3H3,(H2,29,30,34)
InChIKeyCGEIKLCIUWAOKD-UHFFFAOYSA-N
MW542.49 g/mol
LogP6.81
Rot. Bonds8

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

1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 3503484) has the molecular formula C26H25Cl2N5O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
PubChem CID3503484
Molecular FormulaC26H25Cl2N5O2S
Molecular Weight542.49 g/mol
Exact Mass541.11
IUPAC Name1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
SMILESCOc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H25Cl2N5O2S/c1-16-7-9-20(11-17(16)2)30-25(34)29-14-24-31-32-26(33(24)23-10-8-19(27)13-22(23)28)36-15-18-5-4-6-21(12-18)35-3/h4-13H,14-15H2,1-3H3,(H2,29,30,34)
InChIKeyCGEIKLCIUWAOKD-UHFFFAOYSA-N
XLogP6.81
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
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-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-cyanophenyl)urea
CID 1065870
3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 1064990
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 4643351
1-cyclohexyl-3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 3508802
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
CID 3989437
1-(2-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4010175
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3968206
N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42756201
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 42746978
1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 4574276

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea (CID 3503484) is 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea is COc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is CGEIKLCIUWAOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2S/c1-16-7-9-20(11-17(16)2)30-25(34)29-14-24-31-32-26(33(24)23-10-8-19(27)13-22(23)28)36-15-18-5-4-6-21(12-18)35-3/h4-13H,14-15H2,1-3H3,(H2,29,30,34).
What are the key properties of 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea?
1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 542.49 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 3503484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).