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

C27H28N4O2S — CID 1065050

IUPACN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide
SMILESCc1ccc(-n2c(CNC(=O)COCc3ccccc3)nnc2SCc2ccccc2C)cc1
InChIInChI=1S/C27H28N4O2S/c1-20-12-14-24(15-13-20)31-25(16-28-26(32)18-33-17-22-9-4-3-5-10-22)29-30-27(31)34-19-23-11-7-6-8-21(23)2/h3-15H,16-19H2,1-2H3,(H,28,32)
InChIKeyLDOHIVSCPZHLPN-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.01
Rot. Bonds10

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

N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide (PubChem CID 1065050) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide
PubChem CID1065050
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide
SMILESCc1ccc(-n2c(CNC(=O)COCc3ccccc3)nnc2SCc2ccccc2C)cc1
InChIInChI=1S/C27H28N4O2S/c1-20-12-14-24(15-13-20)31-25(16-28-26(32)18-33-17-22-9-4-3-5-10-22)29-30-27(31)34-19-23-11-7-6-8-21(23)2/h3-15H,16-19H2,1-2H3,(H,28,32)
InChIKeyLDOHIVSCPZHLPN-UHFFFAOYSA-N
XLogP5.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42756224
3,3-dimethyl-N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butanamide
CID 1065041
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 42756185
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053
1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065896
3,3-dimethyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 1064935
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 4037714
1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 42756190
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
CID 42659238
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 3933903
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4853259

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide (CID 1065050) is N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide is Cc1ccc(-n2c(CNC(=O)COCc3ccccc3)nnc2SCc2ccccc2C)cc1.
What is the InChIKey of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide?
The InChIKey is LDOHIVSCPZHLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-20-12-14-24(15-13-20)31-25(16-28-26(32)18-33-17-22-9-4-3-5-10-22)29-30-27(31)34-19-23-11-7-6-8-21(23)2/h3-15H,16-19H2,1-2H3,(H,28,32).
What are the key properties of N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide?
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide has a molecular weight of 472.61 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 1065050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).