N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H27N5O2S — CID 5307790

IUPACN-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27N5O2S/c1-4-18-7-9-19(10-8-18)26-24(31)17-33-25-28-27-23(16-21-6-5-15-29(21)2)30(25)20-11-13-22(32-3)14-12-20/h5-15H,4,16-17H2,1-3H3,(H,26,31)
InChIKeyJOCUYBDHVQAQLZ-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.50
Rot. Bonds9

About N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5307790) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5307790
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27N5O2S/c1-4-18-7-9-19(10-8-18)26-24(31)17-33-25-28-27-23(16-21-6-5-15-29(21)2)30(25)20-11-13-22(32-3)14-12-20/h5-15H,4,16-17H2,1-3H3,(H,26,31)
InChIKeyJOCUYBDHVQAQLZ-UHFFFAOYSA-N
XLogP4.50
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(((4-(4-Ethoxy-PH)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)ME)benzonitrile
CID 662145
2-((4-Ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 662834
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264902
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
5-(((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-3-(p-tolyl)-1,2,4-oxadiazole
CID 16013152
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 661599
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264904
Asn02563583
CID 3167869
4-ethyl-3-[(3-methoxybenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768227

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5307790) is N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JOCUYBDHVQAQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-4-18-7-9-19(10-8-18)26-24(31)17-33-25-28-27-23(16-21-6-5-15-29(21)2)30(25)20-11-13-22(32-3)14-12-20/h5-15H,4,16-17H2,1-3H3,(H,26,31).
What are the key properties of N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 461.59 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5307790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).