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

C11H18N4 — CID 136840143

IUPAC2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
SMILESCCc1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C11H18N4/c1-2-10-13-11-12-7-8-5-3-4-6-9(8)15(11)14-10/h8-9H,2-7H2,1H3,(H,12,13,14)
InChIKeyMQSFVVLTYLIUJC-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.00
Rot. Bonds1

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

2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline (PubChem CID 136840143) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
PubChem CID136840143
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
SMILESCCc1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C11H18N4/c1-2-10-13-11-12-7-8-5-3-4-6-9(8)15(11)14-10/h8-9H,2-7H2,1H3,(H,12,13,14)
InChIKeyMQSFVVLTYLIUJC-UHFFFAOYSA-N
XLogP2.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The IUPAC name of 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline (CID 136840143) is 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline.
What is the SMILES notation for 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The canonical SMILES for 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline is CCc1nc2n(n1)C1CCCCC1CN2.
What is the InChIKey of 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The InChIKey is MQSFVVLTYLIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-2-10-13-11-12-7-8-5-3-4-6-9(8)15(11)14-10/h8-9H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline has a molecular weight of 206.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline is sourced from PubChem (CID 136840143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).