5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine

C12H8ClN5O3 — CID 102918147

IUPAC5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([N+](=O)[O-])cc1Oc1cc(Cl)nc2ncnn12
InChIInChI=1S/C12H8ClN5O3/c1-7-2-3-8(18(19)20)4-9(7)21-11-5-10(13)16-12-14-6-15-17(11)12/h2-6H,1H3
InChIKeyPQMTWBVEAIIOEK-UHFFFAOYSA-N
MW305.68 g/mol
LogP2.79
Rot. Bonds3

About 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 102918147) has the molecular formula C12H8ClN5O3 and a molecular weight of 305.68 g/mol. Its IUPAC name is 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID102918147
Molecular FormulaC12H8ClN5O3
Molecular Weight305.68 g/mol
Exact Mass305.03
IUPAC Name5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([N+](=O)[O-])cc1Oc1cc(Cl)nc2ncnn12
InChIInChI=1S/C12H8ClN5O3/c1-7-2-3-8(18(19)20)4-9(7)21-11-5-10(13)16-12-14-6-15-17(11)12/h2-6H,1H3
InChIKeyPQMTWBVEAIIOEK-UHFFFAOYSA-N
XLogP2.79
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 52.79
H-Bond Donors ≤ 50
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 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 102918147) is 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc([N+](=O)[O-])cc1Oc1cc(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PQMTWBVEAIIOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O3/c1-7-2-3-8(18(19)20)4-9(7)21-11-5-10(13)16-12-14-6-15-17(11)12/h2-6H,1H3.
What are the key properties of 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 305.68 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(2-methyl-5-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 102918147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).