5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid

C16H16N4O3 — CID 171664124

IUPAC5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid
SMILESNC(=O)c1ccc(-c2ccc(C3NNNC3C(=O)O)cc2)cc1
InChIInChI=1S/C16H16N4O3/c17-15(21)12-7-3-10(4-8-12)9-1-5-11(6-2-9)13-14(16(22)23)19-20-18-13/h1-8,13-14,18-20H,(H2,17,21)(H,22,23)
InChIKeyWDIRPNDSOTYPIE-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.56
Rot. Bonds4

About 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid

5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664124) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664124
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid
SMILESNC(=O)c1ccc(-c2ccc(C3NNNC3C(=O)O)cc2)cc1
InChIInChI=1S/C16H16N4O3/c17-15(21)12-7-3-10(4-8-12)9-1-5-11(6-2-9)13-14(16(22)23)19-20-18-13/h1-8,13-14,18-20H,(H2,17,21)(H,22,23)
InChIKeyWDIRPNDSOTYPIE-UHFFFAOYSA-N
XLogP0.56
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid (CID 171664124) is 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid is NC(=O)c1ccc(-c2ccc(C3NNNC3C(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is WDIRPNDSOTYPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c17-15(21)12-7-3-10(4-8-12)9-1-5-11(6-2-9)13-14(16(22)23)19-20-18-13/h1-8,13-14,18-20H,(H2,17,21)(H,22,23).
What are the key properties of 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-carbamoylphenyl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).