N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H27N5O2S — CID 60536314

IUPACN-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(N(C)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N5O2S/c1-19-28-29-26(31(19)23-13-15-24(33-3)16-14-23)34-18-25(32)27-21-9-11-22(12-10-21)30(2)17-20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3,(H,27,32)
InChIKeyBQTXRYLOOCRTMC-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.95
Rot. Bonds9

About N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 60536314) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID60536314
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(N(C)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N5O2S/c1-19-28-29-26(31(19)23-13-15-24(33-3)16-14-23)34-18-25(32)27-21-9-11-22(12-10-21)30(2)17-20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3,(H,27,32)
InChIKeyBQTXRYLOOCRTMC-UHFFFAOYSA-N
XLogP4.95
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 26288999
N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 60536185
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1076626
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 4517056
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17136910
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
ethyl 4-[[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167108

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 60536314) is N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(N(C)Cc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BQTXRYLOOCRTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-19-28-29-26(31(19)23-13-15-24(33-3)16-14-23)34-18-25(32)27-21-9-11-22(12-10-21)30(2)17-20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3,(H,27,32).
What are the key properties of N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.60 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 60536314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).