3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine

C7H4ClN5O2 — CID 135041751

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1-n1cnc(Cl)n1
InChIInChI=1S/C7H4ClN5O2/c8-7-10-4-12(11-7)5-2-1-3-9-6(5)13(14)15/h1-4H
InChIKeyDZUZSBSADOUKKW-UHFFFAOYSA-N
MW225.60 g/mol
LogP1.22
Rot. Bonds2

About 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine

3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine (PubChem CID 135041751) has the molecular formula C7H4ClN5O2 and a molecular weight of 225.60 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine
PubChem CID135041751
Molecular FormulaC7H4ClN5O2
Molecular Weight225.60 g/mol
Exact Mass225.01
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1-n1cnc(Cl)n1
InChIInChI=1S/C7H4ClN5O2/c8-7-10-4-12(11-7)5-2-1-3-9-6(5)13(14)15/h1-4H
InChIKeyDZUZSBSADOUKKW-UHFFFAOYSA-N
XLogP1.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.60
LogP ≤ 51.22
H-Bond Donors ≤ 50
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-nitro-3-(triazol-1-yl)pyridine
CID 135041592
3-(3-chloro-1,2,4-triazol-1-yl)pyridin-2-amine
CID 130019418
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine
CID 135041627
3-(2-nitro-3-pyridinyl)-1,3-thiazolidine
CID 86811028
N,N-dimethyl-1-(2-nitro-3-pyridinyl)piperidin-4-amine
CID 86811030
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
2,3-dinitropyridine;hydrazine
CID 175406944
3-chloro-2,4-dinitropyridine
CID 174686743
4-(chloromethyl)-1-(2-nitro-3-pyridinyl)pyrrolidin-2-one
CID 168509536
3-ethynyl-2-nitropyridine
CID 57416834
5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole
CID 1221663
1-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]ethanamine
CID 104540847

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine (CID 135041751) is 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine is O=[N+]([O-])c1ncccc1-n1cnc(Cl)n1.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine?
The InChIKey is DZUZSBSADOUKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN5O2/c8-7-10-4-12(11-7)5-2-1-3-9-6(5)13(14)15/h1-4H.
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine?
3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine has a molecular weight of 225.60 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine is sourced from PubChem (CID 135041751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).