5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid

C17H18N4O3 — CID 171664143

IUPAC5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C3NNNC3C(=O)O)cc2)ccc1C(N)=O
InChIInChI=1S/C17H18N4O3/c1-9-8-12(6-7-13(9)16(18)22)10-2-4-11(5-3-10)14-15(17(23)24)20-21-19-14/h2-8,14-15,19-21H,1H3,(H2,18,22)(H,23,24)
InChIKeyDWKMKRHWWNSZFA-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.87
Rot. Bonds4

About 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid

5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664143) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664143
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C3NNNC3C(=O)O)cc2)ccc1C(N)=O
InChIInChI=1S/C17H18N4O3/c1-9-8-12(6-7-13(9)16(18)22)10-2-4-11(5-3-10)14-15(17(23)24)20-21-19-14/h2-8,14-15,19-21H,1H3,(H2,18,22)(H,23,24)
InChIKeyDWKMKRHWWNSZFA-UHFFFAOYSA-N
XLogP0.87
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid (CID 171664143) is 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid is Cc1cc(-c2ccc(C3NNNC3C(=O)O)cc2)ccc1C(N)=O.
What is the InChIKey of 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is DWKMKRHWWNSZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-9-8-12(6-7-13(9)16(18)22)10-2-4-11(5-3-10)14-15(17(23)24)20-21-19-14/h2-8,14-15,19-21H,1H3,(H2,18,22)(H,23,24).
What are the key properties of 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-carbamoyl-3-methylphenyl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).