1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone

C20H17ClN4O2S — CID 22426462

IUPAC1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone
SMILESCOc1ccc(C2CC(SCC(=O)c3ccc(Cl)cc3)=Nc3ncnn32)cc1
InChIInChI=1S/C20H17ClN4O2S/c1-27-16-8-4-13(5-9-16)17-10-19(24-20-22-12-23-25(17)20)28-11-18(26)14-2-6-15(21)7-3-14/h2-9,12,17H,10-11H2,1H3
InChIKeyWOLQKDNLMMJZSJ-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.58
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone (PubChem CID 22426462) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone
PubChem CID22426462
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone
SMILESCOc1ccc(C2CC(SCC(=O)c3ccc(Cl)cc3)=Nc3ncnn32)cc1
InChIInChI=1S/C20H17ClN4O2S/c1-27-16-8-4-13(5-9-16)17-10-19(24-20-22-12-23-25(17)20)28-11-18(26)14-2-6-15(21)7-3-14/h2-9,12,17H,10-11H2,1H3
InChIKeyWOLQKDNLMMJZSJ-UHFFFAOYSA-N
XLogP4.58
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone (CID 22426462) is 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone is COc1ccc(C2CC(SCC(=O)c3ccc(Cl)cc3)=Nc3ncnn32)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone?
The InChIKey is WOLQKDNLMMJZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-27-16-8-4-13(5-9-16)17-10-19(24-20-22-12-23-25(17)20)28-11-18(26)14-2-6-15(21)7-3-14/h2-9,12,17H,10-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone has a molecular weight of 412.90 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 22426462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).