1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

C20H21Cl2N5OS — CID 55925202

IUPAC1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCSc1nc2nc(C)c(CC(=O)N3CCCC3c3ccc(Cl)c(Cl)c3)c(C)n2n1
InChIInChI=1S/C20H21Cl2N5OS/c1-11-14(12(2)27-19(23-11)24-20(25-27)29-3)10-18(28)26-8-4-5-17(26)13-6-7-15(21)16(22)9-13/h6-7,9,17H,4-5,8,10H2,1-3H3
InChIKeyLAVDFAPUFCPKFK-UHFFFAOYSA-N
MW450.40 g/mol
LogP4.68
Rot. Bonds4

About 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (PubChem CID 55925202) has the molecular formula C20H21Cl2N5OS and a molecular weight of 450.40 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
PubChem CID55925202
Molecular FormulaC20H21Cl2N5OS
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Name1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCSc1nc2nc(C)c(CC(=O)N3CCCC3c3ccc(Cl)c(Cl)c3)c(C)n2n1
InChIInChI=1S/C20H21Cl2N5OS/c1-11-14(12(2)27-19(23-11)24-20(25-27)29-3)10-18(28)26-8-4-5-17(26)13-6-7-15(21)16(22)9-13/h6-7,9,17H,4-5,8,10H2,1-3H3
InChIKeyLAVDFAPUFCPKFK-UHFFFAOYSA-N
XLogP4.68
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone with MolForge

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 41367930
1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 134015615
N-(2,5-dichlorophenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17498674
2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 17411354
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
N-(3-chloro-2,6-diethylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17496559
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 31060873
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 55589089
N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide
CID 32512779

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (CID 55925202) is 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is CSc1nc2nc(C)c(CC(=O)N3CCCC3c3ccc(Cl)c(Cl)c3)c(C)n2n1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The InChIKey is LAVDFAPUFCPKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5OS/c1-11-14(12(2)27-19(23-11)24-20(25-27)29-3)10-18(28)26-8-4-5-17(26)13-6-7-15(21)16(22)9-13/h6-7,9,17H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone has a molecular weight of 450.40 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 55925202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).