6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole

C15H16N6O3 — CID 171066938

IUPAC6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole
SMILESCc1nncn1-c1cc([N+](=O)[O-])c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C15H16N6O3/c1-10-18-16-9-19(10)11-6-13-12(14(7-11)21(22)23)8-17-20(13)15-4-2-3-5-24-15/h6-9,15H,2-5H2,1H3
InChIKeyAKUKHFHYEFRJDD-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.53
Rot. Bonds3

About 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole

6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole (PubChem CID 171066938) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole
PubChem CID171066938
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole
SMILESCc1nncn1-c1cc([N+](=O)[O-])c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C15H16N6O3/c1-10-18-16-9-19(10)11-6-13-12(14(7-11)21(22)23)8-17-20(13)15-4-2-3-5-24-15/h6-9,15H,2-5H2,1H3
InChIKeyAKUKHFHYEFRJDD-UHFFFAOYSA-N
XLogP2.53
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-(2-methylimidazol-1-yl)-4-nitro-1-(oxan-2-yl)indazole
CID 171067789
2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole
CID 171067199
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
5-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126503350
1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
CID 124674893
6-ethenyl-5-nitro-1-(oxan-2-yl)indazole
CID 171567671
7-nitro-1-[(2R)-oxan-2-yl]indazole
CID 97052367
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
CID 178018564
CID 178018564
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole (CID 171066938) is 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole is Cc1nncn1-c1cc([N+](=O)[O-])c2cnn(C3CCCCO3)c2c1.
What is the InChIKey of 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole?
The InChIKey is AKUKHFHYEFRJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-10-18-16-9-19(10)11-6-13-12(14(7-11)21(22)23)8-17-20(13)15-4-2-3-5-24-15/h6-9,15H,2-5H2,1H3.
What are the key properties of 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole?
6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole has a molecular weight of 328.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 171066938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).