6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine

C10H11ClN6O2 — CID 106303917

IUPAC6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
SMILESCCn1cnnc1CNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN6O2/c1-2-16-6-13-15-9(16)5-12-10-7(17(18)19)3-4-8(11)14-10/h3-4,6H,2,5H2,1H3,(H,12,14)
InChIKeyWHWWOHCFDBFLFU-UHFFFAOYSA-N
MW282.69 g/mol
LogP1.87
Rot. Bonds5

About 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine

6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 106303917) has the molecular formula C10H11ClN6O2 and a molecular weight of 282.69 g/mol. Its IUPAC name is 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
PubChem CID106303917
Molecular FormulaC10H11ClN6O2
Molecular Weight282.69 g/mol
Exact Mass282.06
IUPAC Name6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
SMILESCCn1cnnc1CNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN6O2/c1-2-16-6-13-15-9(16)5-12-10-7(17(18)19)3-4-8(11)14-10/h3-4,6H,2,5H2,1H3,(H,12,14)
InChIKeyWHWWOHCFDBFLFU-UHFFFAOYSA-N
XLogP1.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106304383
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 55037654
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106303421
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 104917178
5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
CID 106303361
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 104952649
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
6-chloro-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
CID 43591616
N-(6-chloro-3-nitro-2-pyridinyl)ethanesulfonamide
CID 104821414
6-chloro-3-nitro-N-(2-propoxyethyl)pyridin-2-amine
CID 87810175

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine (CID 106303917) is 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine is CCn1cnnc1CNc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is WHWWOHCFDBFLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O2/c1-2-16-6-13-15-9(16)5-12-10-7(17(18)19)3-4-8(11)14-10/h3-4,6H,2,5H2,1H3,(H,12,14).
What are the key properties of 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 282.69 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 106303917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).