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

C13H19N5O2 — CID 103197698

IUPAC1-(5-propyl-1H-1,2,4-triazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCCc1nc(C(=O)N2CCCC3C(=O)NCC32)n[nH]1
InChIInChI=1S/C13H19N5O2/c1-2-4-10-15-11(17-16-10)13(20)18-6-3-5-8-9(18)7-14-12(8)19/h8-9H,2-7H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyQAJBXCMRFYNIOQ-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.11
Rot. Bonds3

About 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

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 (PubChem CID 103197698) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(5-propyl-1H-1,2,4-triazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103197698
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name1-(5-propyl-1H-1,2,4-triazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCCc1nc(C(=O)N2CCCC3C(=O)NCC32)n[nH]1
InChIInChI=1S/C13H19N5O2/c1-2-4-10-15-11(17-16-10)13(20)18-6-3-5-8-9(18)7-14-12(8)19/h8-9H,2-7H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyQAJBXCMRFYNIOQ-UHFFFAOYSA-N
XLogP0.11
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-[(2,2-dimethylpropanoyl)amino]-1-methyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 56712691
2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56917479
2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72868537
4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperidine
CID 72841531
(3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 97132151
N-(1-(1-(L-alanyl)piperidin-4-yl)ethyl)-3-methyl-1H-1,2,4-triazole-5-carboxamide
CID 132227915
(4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120954942
(4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 120954943
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride
CID 120955324
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone
CID 120955325
[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride
CID 120955494
[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone
CID 120955495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc(C(=O)N2CCCC3C(=O)NCC32)n[nH]1.
What is the InChIKey of 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?
The InChIKey is QAJBXCMRFYNIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-2-4-10-15-11(17-16-10)13(20)18-6-3-5-8-9(18)7-14-12(8)19/h8-9H,2-7H2,1H3,(H,14,19)(H,15,16,17).
What are the key properties of 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?
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 has a molecular weight of 277.33 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 103197698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).