N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide

C18H22N6O3 — CID 75377424

IUPACN-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N1CCCCC1c1nnc2n1CCCC2
InChIInChI=1S/C18H22N6O3/c25-18(19-13-6-5-7-14(12-13)24(26)27)22-10-3-1-8-15(22)17-21-20-16-9-2-4-11-23(16)17/h5-7,12,15H,1-4,8-11H2,(H,19,25)
InChIKeyXAQUKXWIKRJMBT-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.28
Rot. Bonds3

About N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide

N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide (PubChem CID 75377424) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
PubChem CID75377424
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N1CCCCC1c1nnc2n1CCCC2
InChIInChI=1S/C18H22N6O3/c25-18(19-13-6-5-7-14(12-13)24(26)27)22-10-3-1-8-15(22)17-21-20-16-9-2-4-11-23(16)17/h5-7,12,15H,1-4,8-11H2,(H,19,25)
InChIKeyXAQUKXWIKRJMBT-UHFFFAOYSA-N
XLogP3.28
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120
N-(3-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 24626868
(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 95153294
(2R)-N-(5-methylthiophen-2-yl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 97071617
2-N-cyclopropyl-1-N-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 78877015
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 97255238
(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119874115
(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
(2S)-N-[3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938598
(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938596
2-(3-hydroxypropyl)-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
CID 62468286
(2R)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97257335

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide (CID 75377424) is N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCCC1c1nnc2n1CCCC2.
What is the InChIKey of N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The InChIKey is XAQUKXWIKRJMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c25-18(19-13-6-5-7-14(12-13)24(26)27)22-10-3-1-8-15(22)17-21-20-16-9-2-4-11-23(16)17/h5-7,12,15H,1-4,8-11H2,(H,19,25).
What are the key properties of N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 75377424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).