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

C26H27N5O2S — CID 1065896

IUPAC1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
SMILESCOc1cccc(NC(=O)NCc2nnc(SCc3ccccc3C)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C26H27N5O2S/c1-18-11-13-22(14-12-18)31-24(16-27-25(32)28-21-9-6-10-23(15-21)33-3)29-30-26(31)34-17-20-8-5-4-7-19(20)2/h4-15H,16-17H2,1-3H3,(H2,27,28,32)
InChIKeyWYYLMOYPGCKCFD-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.51
Rot. Bonds8

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

1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 1065896) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
PubChem CID1065896
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
SMILESCOc1cccc(NC(=O)NCc2nnc(SCc3ccccc3C)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C26H27N5O2S/c1-18-11-13-22(14-12-18)31-24(16-27-25(32)28-21-9-6-10-23(15-21)33-3)29-30-26(31)34-17-20-8-5-4-7-19(20)2/h4-15H,16-17H2,1-3H3,(H2,27,28,32)
InChIKeyWYYLMOYPGCKCFD-UHFFFAOYSA-N
XLogP5.51
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065926
1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065810
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 3284027
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea
CID 42750480
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42756224
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
3,3-dimethyl-N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butanamide
CID 1065041
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide
CID 1065050
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4290808
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea (CID 1065896) is 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea is COc1cccc(NC(=O)NCc2nnc(SCc3ccccc3C)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea?
The InChIKey is WYYLMOYPGCKCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-18-11-13-22(14-12-18)31-24(16-27-25(32)28-21-9-6-10-23(15-21)33-3)29-30-26(31)34-17-20-8-5-4-7-19(20)2/h4-15H,16-17H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea?
1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 473.60 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 1065896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).