3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C18H22N8 — CID 56593681

IUPAC3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
InChIInChI=1S/C18H22N8/c1-24-10-12-25(13-11-24)15-7-5-14(6-8-15)21-18-22-17(19)26(23-18)16-4-2-3-9-20-16/h2-9H,10-13H2,1H3,(H3,19,21,22,23)
InChIKeyLCUMYQASDKVIPX-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.74
Rot. Bonds4

About 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 56593681) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID56593681
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
InChIInChI=1S/C18H22N8/c1-24-10-12-25(13-11-24)15-7-5-14(6-8-15)21-18-22-17(19)26(23-18)16-4-2-3-9-20-16/h2-9H,10-13H2,1H3,(H3,19,21,22,23)
InChIKeyLCUMYQASDKVIPX-UHFFFAOYSA-N
XLogP1.74
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 56593681) is 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.
What is the InChIKey of 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is LCUMYQASDKVIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8/c1-24-10-12-25(13-11-24)15-7-5-14(6-8-15)21-18-22-17(19)26(23-18)16-4-2-3-9-20-16/h2-9H,10-13H2,1H3,(H3,19,21,22,23).
What are the key properties of 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 350.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56593681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).