N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

C14H16BrN5O2 — CID 133281746

IUPACN-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCCc1nc2n(n1)CC(Nc1ccc(Br)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C14H16BrN5O2/c1-2-13-17-14-6-4-10(8-19(14)18-13)16-11-5-3-9(15)7-12(11)20(21)22/h3,5,7,10,16H,2,4,6,8H2,1H3
InChIKeyNVMXPSRHFRTYJQ-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.94
Rot. Bonds4

About N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (PubChem CID 133281746) has the molecular formula C14H16BrN5O2 and a molecular weight of 366.22 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
PubChem CID133281746
Molecular FormulaC14H16BrN5O2
Molecular Weight366.22 g/mol
Exact Mass365.05
IUPAC NameN-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCCc1nc2n(n1)CC(Nc1ccc(Br)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C14H16BrN5O2/c1-2-13-17-14-6-4-10(8-19(14)18-13)16-11-5-3-9(15)7-12(11)20(21)22/h3,5,7,10,16H,2,4,6,8H2,1H3
InChIKeyNVMXPSRHFRTYJQ-UHFFFAOYSA-N
XLogP2.94
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.94
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

N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 133281650
[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
CID 133437592
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate
CID 119039007
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
7-chloro-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinolin-4-amine
CID 133281768
(6R)-2-(methoxymethyl)-N-(3-methyl-4-nitrophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 97223951
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
(6S)-2-methyl-N-(4-methyl-2-nitrophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 97241483
N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-7-(trifluoromethyl)quinolin-4-amine
CID 133401455
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (CID 133281746) is N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is CCc1nc2n(n1)CC(Nc1ccc(Br)cc1[N+](=O)[O-])CC2.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The InChIKey is NVMXPSRHFRTYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2/c1-2-13-17-14-6-4-10(8-19(14)18-13)16-11-5-3-9(15)7-12(11)20(21)22/h3,5,7,10,16H,2,4,6,8H2,1H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine has a molecular weight of 366.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is sourced from PubChem (CID 133281746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).