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

C20H21Cl2N5O2S — CID 1064990

IUPAC3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
SMILESCOc1cccc(CSc2nnc(CNC(=O)N(C)C)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H21Cl2N5O2S/c1-26(2)19(28)23-11-18-24-25-20(27(18)17-8-7-14(21)10-16(17)22)30-12-13-5-4-6-15(9-13)29-3/h4-10H,11-12H2,1-3H3,(H,23,28)
InChIKeySZMVIDADIVSXCD-UHFFFAOYSA-N
MW466.39 g/mol
LogP4.65
Rot. Bonds7

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

3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea (PubChem CID 1064990) has the molecular formula C20H21Cl2N5O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
PubChem CID1064990
Molecular FormulaC20H21Cl2N5O2S
Molecular Weight466.39 g/mol
Exact Mass465.08
IUPAC Name3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
SMILESCOc1cccc(CSc2nnc(CNC(=O)N(C)C)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H21Cl2N5O2S/c1-26(2)19(28)23-11-18-24-25-20(27(18)17-8-7-14(21)10-16(17)22)30-12-13-5-4-6-15(9-13)29-3/h4-10H,11-12H2,1-3H3,(H,23,28)
InChIKeySZMVIDADIVSXCD-UHFFFAOYSA-N
XLogP4.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42756201
1-cyclohexyl-3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 3508802
1-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 3503484
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42746379
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-(2,3-dimethylphenyl)urea
CID 4643351
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
CID 42746351
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
CID 3461751
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 42746406
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
CID 3989437
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea (CID 1064990) is 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea is COc1cccc(CSc2nnc(CNC(=O)N(C)C)n2-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is SZMVIDADIVSXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O2S/c1-26(2)19(28)23-11-18-24-25-20(27(18)17-8-7-14(21)10-16(17)22)30-12-13-5-4-6-15(9-13)29-3/h4-10H,11-12H2,1-3H3,(H,23,28).
What are the key properties of 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea?
3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 466.39 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 1064990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).