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

C24H25N5O3S — CID 5309180

IUPACN-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C24H25N5O3S/c1-28-14-6-7-18(28)15-22-26-27-24(29(22)17-10-12-19(31-2)13-11-17)33-16-23(30)25-20-8-4-5-9-21(20)32-3/h4-14H,15-16H2,1-3H3,(H,25,30)
InChIKeyRUOWEGKVOOGIHR-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.94
Rot. Bonds9

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

N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309180) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309180
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC NameN-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C24H25N5O3S/c1-28-14-6-7-18(28)15-22-26-27-24(29(22)17-10-12-19(31-2)13-11-17)33-16-23(30)25-20-8-4-5-9-21(20)32-3/h4-14H,15-16H2,1-3H3,(H,25,30)
InChIKeyRUOWEGKVOOGIHR-UHFFFAOYSA-N
XLogP3.94
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309180) is N-(2-methoxyphenyl)-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-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RUOWEGKVOOGIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-28-14-6-7-18(28)15-22-26-27-24(29(22)17-10-12-19(31-2)13-11-17)33-16-23(30)25-20-8-4-5-9-21(20)32-3/h4-14H,15-16H2,1-3H3,(H,25,30).
What are the key properties of N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).