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

C23H22N4O2S2 — CID 112780430

IUPACN-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccs1
InChIInChI=1S/C23H22N4O2S2/c1-15-10-11-16(2)17(13-15)24-21(28)14-31-23-26-25-22(20-9-6-12-30-20)27(23)18-7-4-5-8-19(18)29-3/h4-13H,14H2,1-3H3,(H,24,28)
InChIKeyBHWJWTFGCYGGIX-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.35
Rot. Bonds7

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

N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112780430) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112780430
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC NameN-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccs1
InChIInChI=1S/C23H22N4O2S2/c1-15-10-11-16(2)17(13-15)24-21(28)14-31-23-26-25-22(20-9-6-12-30-20)27(23)18-7-4-5-8-19(18)29-3/h4-13H,14H2,1-3H3,(H,24,28)
InChIKeyBHWJWTFGCYGGIX-UHFFFAOYSA-N
XLogP5.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
N-(2-ethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780428
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16536791
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 7857552
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7857530
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536777
2-[[4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 4858336
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 56520238
N-(cyclohexylmethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536814
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536793
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047946
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780431

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112780430) is N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccs1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BHWJWTFGCYGGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-15-10-11-16(2)17(13-15)24-21(28)14-31-23-26-25-22(20-9-6-12-30-20)27(23)18-7-4-5-8-19(18)29-3/h4-13H,14H2,1-3H3,(H,24,28).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112780430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).