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

C25H27N5O2S — CID 20873852

IUPACN-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-7-8-18(2)22(14-17)26-24(31)16-33-25-28-27-23(15-20-6-5-13-29(20)3)30(25)19-9-11-21(32-4)12-10-19/h5-14H,15-16H2,1-4H3,(H,26,31)
InChIKeyHIKURTWABBYNNB-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.55
Rot. Bonds8

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

N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 20873852) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID20873852
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-7-8-18(2)22(14-17)26-24(31)16-33-25-28-27-23(15-20-6-5-13-29(20)3)30(25)19-9-11-21(32-4)12-10-19/h5-14H,15-16H2,1-4H3,(H,26,31)
InChIKeyHIKURTWABBYNNB-UHFFFAOYSA-N
XLogP4.55
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,5-dimethylphenyl)-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

N-(4-acetylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308375
N-(3-chloro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873823
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 27545708
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 5307846
2-[[4-(4-chlorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20865190
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 20873875
N-[(2-chlorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5309405
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3996618
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308984
N-(5-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3431395
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5309721
2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20873835

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 20873852) is N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HIKURTWABBYNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-7-8-18(2)22(14-17)26-24(31)16-33-25-28-27-23(15-20-6-5-13-29(20)3)30(25)19-9-11-21(32-4)12-10-19/h5-14H,15-16H2,1-4H3,(H,26,31).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-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 4.55, 8 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-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 20873852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).