N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N4O4S — CID 1143007

IUPACN-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H28N4O4S/c1-17-11-12-21(18(2)13-17)28-24(32)16-36-27-30-29-26(31(27)20-9-7-6-8-10-20)19-14-22(33-3)25(35-5)23(15-19)34-4/h6-15H,16H2,1-5H3,(H,28,32)
InChIKeyNADKCKHBDPBSBO-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.31
Rot. Bonds9

About N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1143007) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1143007
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC NameN-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H28N4O4S/c1-17-11-12-21(18(2)13-17)28-24(32)16-36-27-30-29-26(31(27)20-9-7-6-8-10-20)19-14-22(33-3)25(35-5)23(15-19)34-4/h6-15H,16H2,1-5H3,(H,28,32)
InChIKeyNADKCKHBDPBSBO-UHFFFAOYSA-N
XLogP5.31
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166873
N-(2,4-dimethylphenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132443
N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137226
N-(2,4-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170119
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40655882
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5336573
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 134052232
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3167179
N-(4-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2043751
N-(2,4-dimethoxyphenyl)-2-[[5-(4-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3824791
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3624861

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1143007) is N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NADKCKHBDPBSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-17-11-12-21(18(2)13-17)28-24(32)16-36-27-30-29-26(31(27)20-9-7-6-8-10-20)19-14-22(33-3)25(35-5)23(15-19)34-4/h6-15H,16H2,1-5H3,(H,28,32).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 504.61 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1143007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).