5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole

C13H14N4O2 — CID 166078767

IUPAC5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(C(c2ncn[nH]2)C2CCC2)c1
InChIInChI=1S/C13H14N4O2/c18-17(19)11-6-2-5-10(7-11)12(9-3-1-4-9)13-14-8-15-16-13/h2,5-9,12H,1,3-4H2,(H,14,15,16)
InChIKeyKTTMVKWJIWNDPJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.64
Rot. Bonds4

About 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole

5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole (PubChem CID 166078767) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole
PubChem CID166078767
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(C(c2ncn[nH]2)C2CCC2)c1
InChIInChI=1S/C13H14N4O2/c18-17(19)11-6-2-5-10(7-11)12(9-3-1-4-9)13-14-8-15-16-13/h2,5-9,12H,1,3-4H2,(H,14,15,16)
InChIKeyKTTMVKWJIWNDPJ-UHFFFAOYSA-N
XLogP2.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
(S)-cyclobutyl-(3-nitrophenyl)methanamine
CID 131565332
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853
(R)-cyclobutyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198021
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole
CID 178119047
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708
(S)-cyclopentyl-(3-nitrophenyl)methanamine
CID 131494278
(R)-cyclopentyl-(3-nitrophenyl)methanamine
CID 130054477
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591

Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole (CID 166078767) is 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(C(c2ncn[nH]2)C2CCC2)c1.
What is the InChIKey of 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole?
The InChIKey is KTTMVKWJIWNDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-17(19)11-6-2-5-10(7-11)12(9-3-1-4-9)13-14-8-15-16-13/h2,5-9,12H,1,3-4H2,(H,14,15,16).
What are the key properties of 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole?
5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole has a molecular weight of 258.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 166078767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).