6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one

C13H15N7O — CID 58936066

IUPAC6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(NCCCNc3nccnn3)ccc12
InChIInChI=1S/C13H15N7O/c21-12-10-3-2-9(8-11(10)18-19-12)14-4-1-5-15-13-16-6-7-17-20-13/h2-3,6-8,14H,1,4-5H2,(H,15,16,20)(H2,18,19,21)
InChIKeyYHGAPTGMYLCXBS-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.96
Rot. Bonds6

About 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one

6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one (PubChem CID 58936066) has the molecular formula C13H15N7O and a molecular weight of 285.31 g/mol. Its IUPAC name is 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one
PubChem CID58936066
Molecular FormulaC13H15N7O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(NCCCNc3nccnn3)ccc12
InChIInChI=1S/C13H15N7O/c21-12-10-3-2-9(8-11(10)18-19-12)14-4-1-5-15-13-16-6-7-17-20-13/h2-3,6-8,14H,1,4-5H2,(H,15,16,20)(H2,18,19,21)
InChIKeyYHGAPTGMYLCXBS-UHFFFAOYSA-N
XLogP0.96
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one (CID 58936066) is 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(NCCCNc3nccnn3)ccc12.
What is the InChIKey of 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one?
The InChIKey is YHGAPTGMYLCXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O/c21-12-10-3-2-9(8-11(10)18-19-12)14-4-1-5-15-13-16-6-7-17-20-13/h2-3,6-8,14H,1,4-5H2,(H,15,16,20)(H2,18,19,21).
What are the key properties of 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one?
6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one has a molecular weight of 285.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,2,4-triazin-3-ylamino)propylamino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).