3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid

C19H16F3N5O3 — CID 122455346

IUPAC3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)15-3-1-2-4-16(15)24-18(30)23-12-5-8-14(9-6-12)27-11-13(25-26-27)7-10-17(28)29/h1-6,8-9,11H,7,10H2,(H,28,29)(H2,23,24,30)
InChIKeyKOOXNKYTHJFVSP-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.95
Rot. Bonds6

About 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid

3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid (PubChem CID 122455346) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid
PubChem CID122455346
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)15-3-1-2-4-16(15)24-18(30)23-12-5-8-14(9-6-12)27-11-13(25-26-27)7-10-17(28)29/h1-6,8-9,11H,7,10H2,(H,28,29)(H2,23,24,30)
InChIKeyKOOXNKYTHJFVSP-UHFFFAOYSA-N
XLogP3.95
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid (CID 122455346) is 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1.
What is the InChIKey of 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid?
The InChIKey is KOOXNKYTHJFVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)15-3-1-2-4-16(15)24-18(30)23-12-5-8-14(9-6-12)27-11-13(25-26-27)7-10-17(28)29/h1-6,8-9,11H,7,10H2,(H,28,29)(H2,23,24,30).
What are the key properties of 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid?
3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid has a molecular weight of 419.36 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 122455346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).