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

C14H17N5 — CID 136840218

IUPAC2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
SMILESc1cc(-c2nc3n(n2)C2CCCCC2CN3)ccn1
InChIInChI=1S/C14H17N5/c1-2-4-12-11(3-1)9-16-14-17-13(18-19(12)14)10-5-7-15-8-6-10/h5-8,11-12H,1-4,9H2,(H,16,17,18)
InChIKeyHPEGWCJFZKZIMN-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.50
Rot. Bonds1

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

2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline (PubChem CID 136840218) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
PubChem CID136840218
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline
SMILESc1cc(-c2nc3n(n2)C2CCCCC2CN3)ccn1
InChIInChI=1S/C14H17N5/c1-2-4-12-11(3-1)9-16-14-17-13(18-19(12)14)10-5-7-15-8-6-10/h5-8,11-12H,1-4,9H2,(H,16,17,18)
InChIKeyHPEGWCJFZKZIMN-UHFFFAOYSA-N
XLogP2.50
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The IUPAC name of 2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline (CID 136840218) is 2-pyridin-4-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-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The canonical SMILES for 2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline is c1cc(-c2nc3n(n2)C2CCCCC2CN3)ccn1.
What is the InChIKey of 2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The InChIKey is HPEGWCJFZKZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-2-4-12-11(3-1)9-16-14-17-13(18-19(12)14)10-5-7-15-8-6-10/h5-8,11-12H,1-4,9H2,(H,16,17,18).
What are the key properties of 2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline?
2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline has a molecular weight of 255.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline is sourced from PubChem (CID 136840218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).