2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid

C18H20Cl2N4O4S — CID 66629873

IUPAC2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
SMILESCc1nc(SCCCN2CCC(OC(=O)C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O4S/c1-11-21-18(22-24(11)12-3-4-14(19)15(20)9-12)29-8-2-6-23-7-5-13(10-23)28-17(27)16(25)26/h3-4,9,13H,2,5-8,10H2,1H3,(H,25,26)
InChIKeyCGKXCMOBMIUXMI-UHFFFAOYSA-N
MW459.36 g/mol
LogP3.07
Rot. Bonds7

About 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid

2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid (PubChem CID 66629873) has the molecular formula C18H20Cl2N4O4S and a molecular weight of 459.36 g/mol. Its IUPAC name is 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
PubChem CID66629873
Molecular FormulaC18H20Cl2N4O4S
Molecular Weight459.36 g/mol
Exact Mass458.06
IUPAC Name2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
SMILESCc1nc(SCCCN2CCC(OC(=O)C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O4S/c1-11-21-18(22-24(11)12-3-4-14(19)15(20)9-12)29-8-2-6-23-7-5-13(10-23)28-17(27)16(25)26/h3-4,9,13H,2,5-8,10H2,1H3,(H,25,26)
InChIKeyCGKXCMOBMIUXMI-UHFFFAOYSA-N
XLogP3.07
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid (CID 66629873) is 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid is Cc1nc(SCCCN2CCC(OC(=O)C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid?
The InChIKey is CGKXCMOBMIUXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4S/c1-11-21-18(22-24(11)12-3-4-14(19)15(20)9-12)29-8-2-6-23-7-5-13(10-23)28-17(27)16(25)26/h3-4,9,13H,2,5-8,10H2,1H3,(H,25,26).
What are the key properties of 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid?
2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid has a molecular weight of 459.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 66629873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).