2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C6H10N4O — CID 45158733

IUPAC2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCNCC2
InChIInChI=1S/C6H10N4O/c11-6-9-8-5-1-2-7-3-4-10(5)6/h7H,1-4H2,(H,9,11)
InChIKeyNXARAJDGBBUYRB-UHFFFAOYSA-N
MW154.17 g/mol
LogP-1.28
Rot. Bonds

About 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 45158733) has the molecular formula C6H10N4O and a molecular weight of 154.17 g/mol. Its IUPAC name is 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID45158733
Molecular FormulaC6H10N4O
Molecular Weight154.17 g/mol
Exact Mass154.09
IUPAC Name2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCNCC2
InChIInChI=1S/C6H10N4O/c11-6-9-8-5-1-2-7-3-4-10(5)6/h7H,1-4H2,(H,9,11)
InChIKeyNXARAJDGBBUYRB-UHFFFAOYSA-N
XLogP-1.28
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 45158733) is 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=c1[nH]nc2n1CCNCC2.
What is the InChIKey of 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is NXARAJDGBBUYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O/c11-6-9-8-5-1-2-7-3-4-10(5)6/h7H,1-4H2,(H,9,11).
What are the key properties of 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 154.17 g/mol, XLogP of -1.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 45158733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).