2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline

C12H20N4 — CID 136840025

IUPAC2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
SMILESCC(C)c1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C12H20N4/c1-8(2)11-14-12-13-7-9-5-3-4-6-10(9)16(12)15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyNQVBSRHFAHNMAS-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.56
Rot. Bonds1

About 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline

2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline (PubChem CID 136840025) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
PubChem CID136840025
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
SMILESCC(C)c1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C12H20N4/c1-8(2)11-14-12-13-7-9-5-3-4-6-10(9)16(12)15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyNQVBSRHFAHNMAS-UHFFFAOYSA-N
XLogP2.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The IUPAC name of 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline (CID 136840025) is 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline.
What is the SMILES notation for 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The canonical SMILES for 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline is CC(C)c1nc2n(n1)C1CCCCC1CN2.
What is the InChIKey of 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The InChIKey is NQVBSRHFAHNMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-8(2)11-14-12-13-7-9-5-3-4-6-10(9)16(12)15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline has a molecular weight of 220.32 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline is sourced from PubChem (CID 136840025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).