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

C18H22N8O — CID 24986243

IUPAC1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cnccn1
InChIInChI=1S/C18H22N8O/c19-17-23-18(24-26(17)16-13-20-7-8-21-16)22-14-3-5-15(6-4-14)27-12-11-25-9-1-2-10-25/h3-8,13H,1-2,9-12H2,(H3,19,22,23,24)
InChIKeyJXAMZWVZTCLPOY-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.86
Rot. Bonds7

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

1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24986243) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24986243
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cnccn1
InChIInChI=1S/C18H22N8O/c19-17-23-18(24-26(17)16-13-20-7-8-21-16)22-14-3-5-15(6-4-14)27-12-11-25-9-1-2-10-25/h3-8,13H,1-2,9-12H2,(H3,19,22,23,24)
InChIKeyJXAMZWVZTCLPOY-UHFFFAOYSA-N
XLogP1.86
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24986243) is 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cnccn1.
What is the InChIKey of 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is JXAMZWVZTCLPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c19-17-23-18(24-26(17)16-13-20-7-8-21-16)22-14-3-5-15(6-4-14)27-12-11-25-9-1-2-10-25/h3-8,13H,1-2,9-12H2,(H3,19,22,23,24).
What are the key properties of 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 366.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazin-2-yl-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24986243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).