6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine

C9H9ClN6O2 — CID 106195183

IUPAC6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Cl)nc1NCCc1ncn[nH]1
InChIInChI=1S/C9H9ClN6O2/c10-7-2-1-6(16(17)18)9(14-7)11-4-3-8-12-5-13-15-8/h1-2,5H,3-4H2,(H,11,14)(H,12,13,15)
InChIKeyMDRBPDCKFYVYEP-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.42
Rot. Bonds5

About 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine

6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine (PubChem CID 106195183) has the molecular formula C9H9ClN6O2 and a molecular weight of 268.66 g/mol. Its IUPAC name is 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
PubChem CID106195183
Molecular FormulaC9H9ClN6O2
Molecular Weight268.66 g/mol
Exact Mass268.05
IUPAC Name6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Cl)nc1NCCc1ncn[nH]1
InChIInChI=1S/C9H9ClN6O2/c10-7-2-1-6(16(17)18)9(14-7)11-4-3-8-12-5-13-15-8/h1-2,5H,3-4H2,(H,11,14)(H,12,13,15)
InChIKeyMDRBPDCKFYVYEP-UHFFFAOYSA-N
XLogP1.42
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 65343052
2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 106195182
N-but-3-enyl-6-chloro-3-nitropyridin-2-amine
CID 106196186
6-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridazin-3-amine
CID 64532057
5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
CID 64529666
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 79882095
6-chloro-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
CID 43591616
6-chloro-N-(3-methoxypropyl)-3-nitropyridin-2-amine
CID 43153390
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
6-chloro-3-nitro-N-(2-propoxyethyl)pyridin-2-amine
CID 87810175
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The IUPAC name of 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine (CID 106195183) is 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine is O=[N+]([O-])c1ccc(Cl)nc1NCCc1ncn[nH]1.
What is the InChIKey of 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The InChIKey is MDRBPDCKFYVYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O2/c10-7-2-1-6(16(17)18)9(14-7)11-4-3-8-12-5-13-15-8/h1-2,5H,3-4H2,(H,11,14)(H,12,13,15).
What are the key properties of 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine has a molecular weight of 268.66 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 106195183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).