1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

C23H27N5O2S — CID 17480909

IUPAC1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESCOc1ccc(C)cc1CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1
InChIInChI=1S/C23H27N5O2S/c1-17-9-10-20(30-2)18(13-17)16-31-23-26-25-21(28(23)19-7-6-11-24-14-19)15-27-12-5-3-4-8-22(27)29/h6-7,9-11,13-14H,3-5,8,12,15-16H2,1-2H3
InChIKeyTYXXPTMIKHMJGB-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.17
Rot. Bonds7

About 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one (PubChem CID 17480909) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
PubChem CID17480909
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESCOc1ccc(C)cc1CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1
InChIInChI=1S/C23H27N5O2S/c1-17-9-10-20(30-2)18(13-17)16-31-23-26-25-21(28(23)19-7-6-11-24-14-19)15-27-12-5-3-4-8-22(27)29/h6-7,9-11,13-14H,3-5,8,12,15-16H2,1-2H3
InChIKeyTYXXPTMIKHMJGB-UHFFFAOYSA-N
XLogP4.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one (CID 17480909) is 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one is COc1ccc(C)cc1CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1.
What is the InChIKey of 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The InChIKey is TYXXPTMIKHMJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17-9-10-20(30-2)18(13-17)16-31-23-26-25-21(28(23)19-7-6-11-24-14-19)15-27-12-5-3-4-8-22(27)29/h6-7,9-11,13-14H,3-5,8,12,15-16H2,1-2H3.
What are the key properties of 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one has a molecular weight of 437.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 17480909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).