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

C15H16N4O4 — CID 171753132

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CC(C(=O)O)C1
InChIInChI=1S/C15H16N4O4/c1-18-8-16-17-14(18)13(10-5-11(6-10)15(20)21)9-3-2-4-12(7-9)19(22)23/h2-4,7-8,10-11,13H,5-6H2,1H3,(H,20,21)
InChIKeyCGVJEFFPNCMERY-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.97
Rot. Bonds5

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

3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 171753132) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID171753132
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CC(C(=O)O)C1
InChIInChI=1S/C15H16N4O4/c1-18-8-16-17-14(18)13(10-5-11(6-10)15(20)21)9-3-2-4-12(7-9)19(22)23/h2-4,7-8,10-11,13H,5-6H2,1H3,(H,20,21)
InChIKeyCGVJEFFPNCMERY-UHFFFAOYSA-N
XLogP1.97
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
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]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid (CID 171753132) is 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid is Cn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is CGVJEFFPNCMERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-18-8-16-17-14(18)13(10-5-11(6-10)15(20)21)9-3-2-4-12(7-9)19(22)23/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-nitrophenyl)methyl]cyclobutane-1-carboxylic acid?
3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrophenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 1.97, 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-nitrophenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 171753132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).