3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one

C14H14N4O3 — CID 166078836

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one
SMILESCn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CC(=O)C1
InChIInChI=1S/C14H14N4O3/c1-17-8-15-16-14(17)13(10-6-12(19)7-10)9-3-2-4-11(5-9)18(20)21/h2-5,8,10,13H,6-7H2,1H3
InChIKeyUIRIFPDGFNXQHS-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.83
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one

3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one (PubChem CID 166078836) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one
PubChem CID166078836
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one
SMILESCn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CC(=O)C1
InChIInChI=1S/C14H14N4O3/c1-17-8-15-16-14(17)13(10-6-12(19)7-10)9-3-2-4-11(5-9)18(20)21/h2-5,8,10,13H,6-7H2,1H3
InChIKeyUIRIFPDGFNXQHS-UHFFFAOYSA-N
XLogP1.83
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one (CID 166078836) is 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one is Cn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CC(=O)C1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one?
The InChIKey is UIRIFPDGFNXQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-17-8-15-16-14(17)13(10-6-12(19)7-10)9-3-2-4-11(5-9)18(20)21/h2-5,8,10,13H,6-7H2,1H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one?
3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one has a molecular weight of 286.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutan-1-one is sourced from PubChem (CID 166078836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).