5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

C22H20N6OS — CID 10223656

IUPAC5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNc1cc(N(CCc2cccs2)Cc2ccccc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H20N6OS/c23-19-14-20(24-22-25-21(26-28(19)22)18-9-4-12-29-18)27(11-10-17-8-5-13-30-17)15-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15,23H2
InChIKeyVLYXBFDPYXYQQB-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.28
Rot. Bonds7

About 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 10223656) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID10223656
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNc1cc(N(CCc2cccs2)Cc2ccccc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H20N6OS/c23-19-14-20(24-22-25-21(26-28(19)22)18-9-4-12-29-18)27(11-10-17-8-5-13-30-17)15-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15,23H2
InChIKeyVLYXBFDPYXYQQB-UHFFFAOYSA-N
XLogP4.28
TPSA85.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (CID 10223656) is 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is Nc1cc(N(CCc2cccs2)Cc2ccccc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is VLYXBFDPYXYQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c23-19-14-20(24-22-25-21(26-28(19)22)18-9-4-12-29-18)27(11-10-17-8-5-13-30-17)15-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15,23H2.
What are the key properties of 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 416.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-2-(furan-2-yl)-5-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 10223656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).