4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine

C16H16N6O2 — CID 95968499

IUPAC4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine
SMILESCc1cc(N[C@H](Cn2cncn2)c2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O2/c1-12-7-16(18-8-15(12)22(23)24)20-14(9-21-11-17-10-19-21)13-5-3-2-4-6-13/h2-8,10-11,14H,9H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeyFWJXOEDJXAACJG-CQSZACIVSA-N
MW324.34 g/mol
LogP2.74
Rot. Bonds6

About 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine

4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine (PubChem CID 95968499) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine
PubChem CID95968499
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine
SMILESCc1cc(N[C@H](Cn2cncn2)c2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O2/c1-12-7-16(18-8-15(12)22(23)24)20-14(9-21-11-17-10-19-21)13-5-3-2-4-6-13/h2-8,10-11,14H,9H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeyFWJXOEDJXAACJG-CQSZACIVSA-N
XLogP2.74
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine?
The IUPAC name of 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine (CID 95968499) is 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine is Cc1cc(N[C@H](Cn2cncn2)c2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine?
The InChIKey is FWJXOEDJXAACJG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-12-7-16(18-8-15(12)22(23)24)20-14(9-21-11-17-10-19-21)13-5-3-2-4-6-13/h2-8,10-11,14H,9H2,1H3,(H,18,20)/t14-/m1/s1.
What are the key properties of 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine?
4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine has a molecular weight of 324.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 95968499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).