3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine

C22H24N8O — CID 24987307

IUPAC3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cnc2ccccc2n1
InChIInChI=1S/C22H24N8O/c23-21-27-22(28-30(21)20-15-24-18-5-1-2-6-19(18)26-20)25-16-7-9-17(10-8-16)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H3,23,25,27,28)
InChIKeyYVAYEHZZWUIVSG-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.01
Rot. Bonds7

About 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine

3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 24987307) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID24987307
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cnc2ccccc2n1
InChIInChI=1S/C22H24N8O/c23-21-27-22(28-30(21)20-15-24-18-5-1-2-6-19(18)26-20)25-16-7-9-17(10-8-16)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H3,23,25,27,28)
InChIKeyYVAYEHZZWUIVSG-UHFFFAOYSA-N
XLogP3.01
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986245
1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24987671
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 24986952
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine;ethane
CID 143719454
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine
CID 24986254
1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986250
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689433
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
CID 66929578
5-(3-aminophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589844
3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976428

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine (CID 24987307) is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cnc2ccccc2n1.
What is the InChIKey of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is YVAYEHZZWUIVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c23-21-27-22(28-30(21)20-15-24-18-5-1-2-6-19(18)26-20)25-16-7-9-17(10-8-16)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H3,23,25,27,28).
What are the key properties of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 416.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).