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

C22H27N5O3S — CID 5309721

IUPAC2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H27N5O3S/c1-26-11-3-5-17(26)13-20-24-25-22(27(20)16-7-9-18(29-2)10-8-16)31-15-21(28)23-14-19-6-4-12-30-19/h3,5,7-11,19H,4,6,12-15H2,1-2H3,(H,23,28)
InChIKeyMJYSTWGKSWLQEX-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.59
Rot. Bonds9

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

2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 5309721) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID5309721
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H27N5O3S/c1-26-11-3-5-17(26)13-20-24-25-22(27(20)16-7-9-18(29-2)10-8-16)31-15-21(28)23-14-19-6-4-12-30-19/h3,5,7-11,19H,4,6,12-15H2,1-2H3,(H,23,28)
InChIKeyMJYSTWGKSWLQEX-UHFFFAOYSA-N
XLogP2.59
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 50744233
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-(4-acetylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308375
N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873852
2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23971281
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4884261
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4534476
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 27545708
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42328442
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 5307846
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23736982

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 5309721) is 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is MJYSTWGKSWLQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-26-11-3-5-17(26)13-20-24-25-22(27(20)16-7-9-18(29-2)10-8-16)31-15-21(28)23-14-19-6-4-12-30-19/h3,5,7-11,19H,4,6,12-15H2,1-2H3,(H,23,28).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 441.56 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 5309721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).