4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine

C11H16ClN5 — CID 82752450

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine
SMILESNc1nc(Cl)nc(N2CCC3CCCCC32)n1
InChIInChI=1S/C11H16ClN5/c12-9-14-10(13)16-11(15-9)17-6-5-7-3-1-2-4-8(7)17/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyAAFMNAJDOUEBLD-UHFFFAOYSA-N
MW253.74 g/mol
LogP1.88
Rot. Bonds1

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine (PubChem CID 82752450) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine
PubChem CID82752450
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine
SMILESNc1nc(Cl)nc(N2CCC3CCCCC32)n1
InChIInChI=1S/C11H16ClN5/c12-9-14-10(13)16-11(15-9)17-6-5-7-3-1-2-4-8(7)17/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyAAFMNAJDOUEBLD-UHFFFAOYSA-N
XLogP1.88
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine (CID 82752450) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine is Nc1nc(Cl)nc(N2CCC3CCCCC32)n1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine?
The InChIKey is AAFMNAJDOUEBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5/c12-9-14-10(13)16-11(15-9)17-6-5-7-3-1-2-4-8(7)17/h7-8H,1-6H2,(H2,13,14,15,16).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine has a molecular weight of 253.74 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine is sourced from PubChem (CID 82752450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).