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

C10H15N5O — CID 136839195

IUPAC4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide
SMILESNC(=O)c1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C10H15N5O/c11-8(16)9-13-10-12-5-6-3-1-2-4-7(6)15(10)14-9/h6-7H,1-5H2,(H2,11,16)(H,12,13,14)
InChIKeyVYBRTJRMJSFYLI-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.53
Rot. Bonds1

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

4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide (PubChem CID 136839195) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide.

Molecular Properties

Compound Name4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide
PubChem CID136839195
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC Name4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide
SMILESNC(=O)c1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C10H15N5O/c11-8(16)9-13-10-12-5-6-3-1-2-4-7(6)15(10)14-9/h6-7H,1-5H2,(H2,11,16)(H,12,13,14)
InChIKeyVYBRTJRMJSFYLI-UHFFFAOYSA-N
XLogP0.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide?
The IUPAC name of 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide (CID 136839195) is 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide.
What is the SMILES notation for 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide?
The canonical SMILES for 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide is NC(=O)c1nc2n(n1)C1CCCCC1CN2.
What is the InChIKey of 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide?
The InChIKey is VYBRTJRMJSFYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O/c11-8(16)9-13-10-12-5-6-3-1-2-4-7(6)15(10)14-9/h6-7H,1-5H2,(H2,11,16)(H,12,13,14).
What are the key properties of 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide?
4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide has a molecular weight of 221.26 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide is sourced from PubChem (CID 136839195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).