(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

C14H16N6O3 — CID 119377221

IUPAC(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESNC1CCCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N6O3/c15-11-2-1-5-18(7-11)14(21)10-3-4-12(13(6-10)20(22)23)19-9-16-8-17-19/h3-4,6,8-9,11H,1-2,5,7,15H2
InChIKeyPLIQQRPAJOEIJG-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.74
Rot. Bonds3

About (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 119377221) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID119377221
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESNC1CCCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N6O3/c15-11-2-1-5-18(7-11)14(21)10-3-4-12(13(6-10)20(22)23)19-9-16-8-17-19/h3-4,6,8-9,11H,1-2,5,7,15H2
InChIKeyPLIQQRPAJOEIJG-UHFFFAOYSA-N
XLogP0.74
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
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

[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971195
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124594340
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119413554
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 119377221) is (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is NC1CCCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is PLIQQRPAJOEIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c15-11-2-1-5-18(7-11)14(21)10-3-4-12(13(6-10)20(22)23)19-9-16-8-17-19/h3-4,6,8-9,11H,1-2,5,7,15H2.
What are the key properties of (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 316.32 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 119377221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).