(5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

C16H19N5O4 — CID 51307936

IUPAC(5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C16H19N5O4/c22-16(12-7-8-14(25-12)21(23)24)19-10-4-5-11(19)15-18-17-13-6-2-1-3-9-20(13)15/h7-8,11H,1-6,9-10H2
InChIKeyBCLONCPMJOOYTC-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.48
Rot. Bonds3

About (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

(5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 51307936) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID51307936
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name(5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C16H19N5O4/c22-16(12-7-8-14(25-12)21(23)24)19-10-4-5-11(19)15-18-17-13-6-2-1-3-9-20(13)15/h7-8,11H,1-6,9-10H2
InChIKeyBCLONCPMJOOYTC-UHFFFAOYSA-N
XLogP2.48
TPSA107.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 55486154
(3-ethylthiophen-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 56818508
[(2R)-2-methylpiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 755150
5-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95152580
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42897346
(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 55618338
N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 75377424
(Z)-3-cyclopropyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 94650590
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 94022364

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (CID 51307936) is (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BCLONCPMJOOYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c22-16(12-7-8-14(25-12)21(23)24)19-10-4-5-11(19)15-18-17-13-6-2-1-3-9-20(13)15/h7-8,11H,1-6,9-10H2.
What are the key properties of (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
(5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 345.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51307936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).