3-(1-phenyltriazol-4-yl)propanoic acid

C11H11N3O2 — CID 15619013

IUPAC3-(1-phenyltriazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C11H11N3O2/c15-11(16)7-6-9-8-14(13-12-9)10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H,15,16)
InChIKeyBXDILSDAWDMPHO-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.28
Rot. Bonds4

About 3-(1-phenyltriazol-4-yl)propanoic acid

3-(1-phenyltriazol-4-yl)propanoic acid (PubChem CID 15619013) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-(1-phenyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-phenyltriazol-4-yl)propanoic acid
PubChem CID15619013
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-(1-phenyltriazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C11H11N3O2/c15-11(16)7-6-9-8-14(13-12-9)10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H,15,16)
InChIKeyBXDILSDAWDMPHO-UHFFFAOYSA-N
XLogP1.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
CID 82369393
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
CID 82369420
3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
CID 107588962
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid
CID 107460448
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyltriazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-phenyltriazol-4-yl)propanoic acid (CID 15619013) is 3-(1-phenyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-phenyltriazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-phenyltriazol-4-yl)propanoic acid is O=C(O)CCc1cn(-c2ccccc2)nn1.
What is the InChIKey of 3-(1-phenyltriazol-4-yl)propanoic acid?
The InChIKey is BXDILSDAWDMPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-11(16)7-6-9-8-14(13-12-9)10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H,15,16).
What are the key properties of 3-(1-phenyltriazol-4-yl)propanoic acid?
3-(1-phenyltriazol-4-yl)propanoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 15619013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).