3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid

C15H16N4O3 — CID 167186986

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCn1cnnc1C(c1cccc(N=O)c1)C1CC(C(=O)O)C1
InChIInChI=1S/C15H16N4O3/c1-19-8-16-17-14(19)13(10-5-11(6-10)15(20)21)9-3-2-4-12(7-9)18-22/h2-4,7-8,10-11,13H,5-6H2,1H3,(H,20,21)
InChIKeyAKNMKUIICUDRME-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.46
Rot. Bonds5

About 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid

3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 167186986) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID167186986
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCn1cnnc1C(c1cccc(N=O)c1)C1CC(C(=O)O)C1
InChIInChI=1S/C15H16N4O3/c1-19-8-16-17-14(19)13(10-5-11(6-10)15(20)21)9-3-2-4-12(7-9)18-22/h2-4,7-8,10-11,13H,5-6H2,1H3,(H,20,21)
InChIKeyAKNMKUIICUDRME-UHFFFAOYSA-N
XLogP2.46
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid (CID 167186986) is 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid is Cn1cnnc1C(c1cccc(N=O)c1)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is AKNMKUIICUDRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-19-8-16-17-14(19)13(10-5-11(6-10)15(20)21)9-3-2-4-12(7-9)18-22/h2-4,7-8,10-11,13H,5-6H2,1H3,(H,20,21).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid?
3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 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-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167186986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).