3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C16H23N7O2 — CID 18144992

IUPAC3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCn1cnc([N+](=O)[O-])c1N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C16H23N7O2/c1-20-11-17-15(23(24)25)16(20)21-8-5-6-12(10-21)14-19-18-13-7-3-2-4-9-22(13)14/h11-12H,2-10H2,1H3
InChIKeyNUTLXZSESNGNEZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.03
Rot. Bonds3

About 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 18144992) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID18144992
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCn1cnc([N+](=O)[O-])c1N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C16H23N7O2/c1-20-11-17-15(23(24)25)16(20)21-8-5-6-12(10-21)14-19-18-13-7-3-2-4-9-22(13)14/h11-12H,2-10H2,1H3
InChIKeyNUTLXZSESNGNEZ-UHFFFAOYSA-N
XLogP2.03
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133290557
5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide
CID 40809092
(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 94450680
3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 119033024
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-3-carboxamide
CID 18125436
5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
CID 56826735
3-ethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-amine
CID 81459609
3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75370498
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
CID 130898678
tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate
CID 48934210

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 18144992) is 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cn1cnc([N+](=O)[O-])c1N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is NUTLXZSESNGNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-20-11-17-15(23(24)25)16(20)21-8-5-6-12(10-21)14-19-18-13-7-3-2-4-9-22(13)14/h11-12H,2-10H2,1H3.
What are the key properties of 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 345.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 18144992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).