2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine

C14H11N5O2 — CID 15957212

IUPAC2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)n1
InChIInChI=1S/C14H11N5O2/c1-9-4-2-7-12(15-9)14-16-13(17-18-14)10-5-3-6-11(8-10)19(20)21/h2-8H,1H3,(H,16,17,18)
InChIKeyMRHNHDQCVHOZNO-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.75
Rot. Bonds3

About 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine

2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 15957212) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID15957212
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)n1
InChIInChI=1S/C14H11N5O2/c1-9-4-2-7-12(15-9)14-16-13(17-18-14)10-5-3-6-11(8-10)19(20)21/h2-8H,1H3,(H,16,17,18)
InChIKeyMRHNHDQCVHOZNO-UHFFFAOYSA-N
XLogP2.75
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-6-methylpyridine
CID 15957206
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
CID 15957284
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569318
2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol
CID 135429519
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287722

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine (CID 15957212) is 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine is Cc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)n1.
What is the InChIKey of 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is MRHNHDQCVHOZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-9-4-2-7-12(15-9)14-16-13(17-18-14)10-5-3-6-11(8-10)19(20)21/h2-8H,1H3,(H,16,17,18).
What are the key properties of 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 281.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 15957212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).