3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine

C13H11Cl2N7 — CID 134135148

IUPAC3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESClc1ccc(-c2nnc3nnc(N4CCCC4)nn23)c(Cl)c1
InChIInChI=1S/C13H11Cl2N7/c14-8-3-4-9(10(15)7-8)11-16-17-12-18-19-13(20-22(11)12)21-5-1-2-6-21/h3-4,7H,1-2,5-6H2
InChIKeyWTTIYSWPBOPGCK-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.49
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine

3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (PubChem CID 134135148) has the molecular formula C13H11Cl2N7 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
PubChem CID134135148
Molecular FormulaC13H11Cl2N7
Molecular Weight336.19 g/mol
Exact Mass335.05
IUPAC Name3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESClc1ccc(-c2nnc3nnc(N4CCCC4)nn23)c(Cl)c1
InChIInChI=1S/C13H11Cl2N7/c14-8-3-4-9(10(15)7-8)11-16-17-12-18-19-13(20-22(11)12)21-5-1-2-6-21/h3-4,7H,1-2,5-6H2
InChIKeyWTTIYSWPBOPGCK-UHFFFAOYSA-N
XLogP2.49
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (CID 134135148) is 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is Clc1ccc(-c2nnc3nnc(N4CCCC4)nn23)c(Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The InChIKey is WTTIYSWPBOPGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N7/c14-8-3-4-9(10(15)7-8)11-16-17-12-18-19-13(20-22(11)12)21-5-1-2-6-21/h3-4,7H,1-2,5-6H2.
What are the key properties of 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine has a molecular weight of 336.19 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is sourced from PubChem (CID 134135148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).