1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole

C15H18Cl2N4O — CID 24957017

IUPAC1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole
SMILESCc1nc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N4O/c1-11-18-15(22-9-8-20-6-2-3-7-20)19-21(11)12-4-5-13(16)14(17)10-12/h4-5,10H,2-3,6-9H2,1H3
InChIKeyNXLSPZQNUCQULT-UHFFFAOYSA-N
MW341.24 g/mol
LogP3.36
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole

1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole (PubChem CID 24957017) has the molecular formula C15H18Cl2N4O and a molecular weight of 341.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole
PubChem CID24957017
Molecular FormulaC15H18Cl2N4O
Molecular Weight341.24 g/mol
Exact Mass340.09
IUPAC Name1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole
SMILESCc1nc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N4O/c1-11-18-15(22-9-8-20-6-2-3-7-20)19-21(11)12-4-5-13(16)14(17)10-12/h4-5,10H,2-3,6-9H2,1H3
InChIKeyNXLSPZQNUCQULT-UHFFFAOYSA-N
XLogP3.36
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole (CID 24957017) is 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole is Cc1nc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole?
The InChIKey is NXLSPZQNUCQULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O/c1-11-18-15(22-9-8-20-6-2-3-7-20)19-21(11)12-4-5-13(16)14(17)10-12/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole?
1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole has a molecular weight of 341.24 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,4-triazole is sourced from PubChem (CID 24957017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).