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

C9H9ClN6O2 — CID 103886344

IUPAC3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Cl)c1ncn[nH]1
InChIInChI=1S/C9H9ClN6O2/c1-5(8-12-4-13-15-8)14-9-7(10)2-6(3-11-9)16(17)18/h2-5H,1H3,(H,11,14)(H,12,13,15)
InChIKeyDTVRLNNBJJLEJO-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.93
Rot. Bonds4

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

3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine (PubChem CID 103886344) has the molecular formula C9H9ClN6O2 and a molecular weight of 268.66 g/mol. Its IUPAC name is 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
PubChem CID103886344
Molecular FormulaC9H9ClN6O2
Molecular Weight268.66 g/mol
Exact Mass268.05
IUPAC Name3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Cl)c1ncn[nH]1
InChIInChI=1S/C9H9ClN6O2/c1-5(8-12-4-13-15-8)14-9-7(10)2-6(3-11-9)16(17)18/h2-5H,1H3,(H,11,14)(H,12,13,15)
InChIKeyDTVRLNNBJJLEJO-UHFFFAOYSA-N
XLogP1.93
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 103943095
5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 102975953
3-chloro-5-nitro-N-(1-thiophen-3-ylethyl)pyridin-2-amine
CID 114046558
2-methyl-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 75376448
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 133423074
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
CID 133333171
3-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106282806
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
3-chloro-N-(3-methoxy-2-methylpropyl)-5-nitropyridin-2-amine
CID 113238783
3-bromo-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
CID 113338970
3-bromo-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106282907

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The IUPAC name of 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine (CID 103886344) is 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine is CC(Nc1ncc([N+](=O)[O-])cc1Cl)c1ncn[nH]1.
What is the InChIKey of 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The InChIKey is DTVRLNNBJJLEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O2/c1-5(8-12-4-13-15-8)14-9-7(10)2-6(3-11-9)16(17)18/h2-5H,1H3,(H,11,14)(H,12,13,15).
What are the key properties of 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine has a molecular weight of 268.66 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 103886344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).