1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C10H13N5O2 — CID 103197695

IUPAC1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)c1cn[nH]n1
InChIInChI=1S/C10H13N5O2/c16-9-6-2-1-3-15(8(6)5-11-9)10(17)7-4-12-14-13-7/h4,6,8H,1-3,5H2,(H,11,16)(H,12,13,14)
InChIKeyFIJDEAKGMBHUKO-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.84
Rot. Bonds1

About 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103197695) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103197695
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)c1cn[nH]n1
InChIInChI=1S/C10H13N5O2/c16-9-6-2-1-3-15(8(6)5-11-9)10(17)7-4-12-14-13-7/h4,6,8H,1-3,5H2,(H,11,16)(H,12,13,14)
InChIKeyFIJDEAKGMBHUKO-UHFFFAOYSA-N
XLogP-0.84
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

(4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 99793193
1-(2,6-dichloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103354357
1-(5-propyl-1H-1,2,4-triazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197698
1-(3,4-dihydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280802
1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195078
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195185
1-(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197680
1-[(2R)-pyrrolidine-2-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195313
chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
1-(pyrrolidine-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195340
(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100697348

Frequently Asked Questions

What is the IUPAC name of 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103197695) is 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2C(=O)c1cn[nH]n1.
What is the InChIKey of 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FIJDEAKGMBHUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c16-9-6-2-1-3-15(8(6)5-11-9)10(17)7-4-12-14-13-7/h4,6,8H,1-3,5H2,(H,11,16)(H,12,13,14).
What are the key properties of 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 235.25 g/mol, XLogP of -0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103197695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).