3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

C28H22Cl2N8O4S2 — CID 135953239

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c2nnc(SCC(=O)c3ccc(Cl)cc3)n12.Cc1cc(=O)n2c(SCC(=O)c3ccc(Cl)cc3)n[nH]c2n1
InChIInChI=1S/2C14H11ClN4O2S/c1-8-6-12(21)16-13-17-18-14(19(8)13)22-7-11(20)9-2-4-10(15)5-3-9;1-8-6-12(21)19-13(16-8)17-18-14(19)22-7-11(20)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,16,17,21);2-6H,7H2,1H3,(H,16,17)
InChIKeyBLCPDAQDMLUSIG-UHFFFAOYSA-N
MW669.58 g/mol
LogP4.71
Rot. Bonds8

About 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (PubChem CID 135953239) has the molecular formula C28H22Cl2N8O4S2 and a molecular weight of 669.58 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
PubChem CID135953239
Molecular FormulaC28H22Cl2N8O4S2
Molecular Weight669.58 g/mol
Exact Mass668.06
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c2nnc(SCC(=O)c3ccc(Cl)cc3)n12.Cc1cc(=O)n2c(SCC(=O)c3ccc(Cl)cc3)n[nH]c2n1
InChIInChI=1S/2C14H11ClN4O2S/c1-8-6-12(21)16-13-17-18-14(19(8)13)22-7-11(20)9-2-4-10(15)5-3-9;1-8-6-12(21)19-13(16-8)17-18-14(19)22-7-11(20)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,16,17,21);2-6H,7H2,1H3,(H,16,17)
InChIKeyBLCPDAQDMLUSIG-UHFFFAOYSA-N
XLogP4.71
TPSA160.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.58
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one with MolForge

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Related Compounds

5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
CID 135953240
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732097
3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136637174
N-(2,4-dimethylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954256
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2082976
6-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4050692
6-[[4-(4-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3573018
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 1108281
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136890971
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]benzonitrile
CID 2341793
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135488914

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (CID 135953239) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is Cc1cc(=O)[nH]c2nnc(SCC(=O)c3ccc(Cl)cc3)n12.Cc1cc(=O)n2c(SCC(=O)c3ccc(Cl)cc3)n[nH]c2n1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The InChIKey is BLCPDAQDMLUSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11ClN4O2S/c1-8-6-12(21)16-13-17-18-14(19(8)13)22-7-11(20)9-2-4-10(15)5-3-9;1-8-6-12(21)19-13(16-8)17-18-14(19)22-7-11(20)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,16,17,21);2-6H,7H2,1H3,(H,16,17).
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one has a molecular weight of 669.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is sourced from PubChem (CID 135953239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).