1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C12H19N5O — CID 125462510

IUPAC1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nnc([C@@H]3CCNC3)n2CC1
InChIInChI=1S/C12H19N5O/c1-9(18)16-5-3-11-14-15-12(17(11)7-6-16)10-2-4-13-8-10/h10,13H,2-8H2,1H3/t10-/m1/s1
InChIKeyFLIRBELTNRLRBW-SNVBAGLBSA-N
MW249.32 g/mol
LogP-0.24
Rot. Bonds1

About 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 125462510) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID125462510
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nnc([C@@H]3CCNC3)n2CC1
InChIInChI=1S/C12H19N5O/c1-9(18)16-5-3-11-14-15-12(17(11)7-6-16)10-2-4-13-8-10/h10,13H,2-8H2,1H3/t10-/m1/s1
InChIKeyFLIRBELTNRLRBW-SNVBAGLBSA-N
XLogP-0.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 125462510) is 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is CC(=O)N1CCc2nnc([C@@H]3CCNC3)n2CC1.
What is the InChIKey of 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is FLIRBELTNRLRBW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N5O/c1-9(18)16-5-3-11-14-15-12(17(11)7-6-16)10-2-4-13-8-10/h10,13H,2-8H2,1H3/t10-/m1/s1.
What are the key properties of 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 249.32 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 125462510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).