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

C14H21N5O2 — CID 103197680

IUPAC1-(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
SMILESCC(C)(C)c1nc(C(=O)N2CCCC3C(=O)NCC32)n[nH]1
InChIInChI=1S/C14H21N5O2/c1-14(2,3)13-16-10(17-18-13)12(21)19-6-4-5-8-9(19)7-15-11(8)20/h8-9H,4-7H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyYCAKEQMTCOEUCO-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.45
Rot. Bonds1

About 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

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 (PubChem CID 103197680) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID103197680
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name1-(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
SMILESCC(C)(C)c1nc(C(=O)N2CCCC3C(=O)NCC32)n[nH]1
InChIInChI=1S/C14H21N5O2/c1-14(2,3)13-16-10(17-18-13)12(21)19-6-4-5-8-9(19)7-15-11(8)20/h8-9H,4-7H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyYCAKEQMTCOEUCO-UHFFFAOYSA-N
XLogP0.45
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72868537
(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-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone
CID 120955495
N-(5-oxo-1-propylpyrrolidin-3-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 56703996
7-cyclohexyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72862199
2-[3-(5-Amino-1H-1,2,4-triazol-3-YL)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72881332
8-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56902368
2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56912822
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-6-methylpiperidine-3-carboxamide
CID 62792998
3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one
CID 64279792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nc(C(=O)N2CCCC3C(=O)NCC32)n[nH]1.
What is the InChIKey of 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?
The InChIKey is YCAKEQMTCOEUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-14(2,3)13-16-10(17-18-13)12(21)19-6-4-5-8-9(19)7-15-11(8)20/h8-9H,4-7H2,1-3H3,(H,15,20)(H,16,17,18).
What are the key properties of 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?
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 has a molecular weight of 291.36 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 103197680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).