N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H28N6O4S — CID 997422

IUPACN-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc2-c2cn(C)nc2C)cc1
InChIInChI=1S/C25H28N6O4S/c1-6-35-19-10-8-18(9-11-19)31-24(20-14-30(3)29-16(20)2)27-28-25(31)36-15-23(32)26-17-7-12-21(33-4)22(13-17)34-5/h7-14H,6,15H2,1-5H3,(H,26,32)
InChIKeyXQEZBYBDEBPWRT-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.12
Rot. Bonds10

About N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 997422) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID997422
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc2-c2cn(C)nc2C)cc1
InChIInChI=1S/C25H28N6O4S/c1-6-35-19-10-8-18(9-11-19)31-24(20-14-30(3)29-16(20)2)27-28-25(31)36-15-23(32)26-17-7-12-21(33-4)22(13-17)34-5/h7-14H,6,15H2,1-5H3,(H,26,32)
InChIKeyXQEZBYBDEBPWRT-UHFFFAOYSA-N
XLogP4.12
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1000282
2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2043897
2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 5108422
N-(3-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3714641
pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene
CID 154925610
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 662980
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880508
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2040504
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2042377
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3996732
2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 3554834

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 997422) is N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc2-c2cn(C)nc2C)cc1.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XQEZBYBDEBPWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-6-35-19-10-8-18(9-11-19)31-24(20-14-30(3)29-16(20)2)27-28-25(31)36-15-23(32)26-17-7-12-21(33-4)22(13-17)34-5/h7-14H,6,15H2,1-5H3,(H,26,32).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 508.60 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 997422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).