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

C26H27N5O2S — CID 3933903

IUPAC1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27N5O2S/c1-3-33-23-15-11-21(12-16-23)28-25(32)27-17-24-29-30-26(34-18-20-7-5-4-6-8-20)31(24)22-13-9-19(2)10-14-22/h4-16H,3,17-18H2,1-2H3,(H2,27,28,32)
InChIKeyUOBGZCYVIAEVRN-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.59
Rot. Bonds9

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

1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea (PubChem CID 3933903) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
PubChem CID3933903
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27N5O2S/c1-3-33-23-15-11-21(12-16-23)28-25(32)27-17-24-29-30-26(34-18-20-7-5-4-6-8-20)31(24)22-13-9-19(2)10-14-22/h4-16H,3,17-18H2,1-2H3,(H2,27,28,32)
InChIKeyUOBGZCYVIAEVRN-UHFFFAOYSA-N
XLogP5.59
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]benzoate
CID 42659232
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 42746889
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea
CID 42750480
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
CID 42659238
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4692714
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553

Frequently Asked Questions

What is the IUPAC name of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea (CID 3933903) is 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is UOBGZCYVIAEVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-3-33-23-15-11-21(12-16-23)28-25(32)27-17-24-29-30-26(34-18-20-7-5-4-6-8-20)31(24)22-13-9-19(2)10-14-22/h4-16H,3,17-18H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea?
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 473.60 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 3933903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).