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

C15H16N4O3 — CID 166228974

IUPAC3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCn1cnc(-c2ccc(NC(=O)C3CC(C(=O)O)C3)cc2)n1
InChIInChI=1S/C15H16N4O3/c1-19-8-16-13(18-19)9-2-4-12(5-3-9)17-14(20)10-6-11(7-10)15(21)22/h2-5,8,10-11H,6-7H2,1H3,(H,17,20)(H,21,22)
InChIKeyXLKZFDDYFFPCJV-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.53
Rot. Bonds4

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

3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 166228974) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID166228974
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCn1cnc(-c2ccc(NC(=O)C3CC(C(=O)O)C3)cc2)n1
InChIInChI=1S/C15H16N4O3/c1-19-8-16-13(18-19)9-2-4-12(5-3-9)17-14(20)10-6-11(7-10)15(21)22/h2-5,8,10-11H,6-7H2,1H3,(H,17,20)(H,21,22)
InChIKeyXLKZFDDYFFPCJV-UHFFFAOYSA-N
XLogP1.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 166228974) is 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is Cn1cnc(-c2ccc(NC(=O)C3CC(C(=O)O)C3)cc2)n1.
What is the InChIKey of 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is XLKZFDDYFFPCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-19-8-16-13(18-19)9-2-4-12(5-3-9)17-14(20)10-6-11(7-10)15(21)22/h2-5,8,10-11H,6-7H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166228974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).