5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid

C11H13N5O2 — CID 107588957

IUPAC5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid
SMILESO=C(O)CCCCc1cn(-c2cncnc2)nn1
InChIInChI=1S/C11H13N5O2/c17-11(18)4-2-1-3-9-7-16(15-14-9)10-5-12-8-13-6-10/h5-8H,1-4H2,(H,17,18)
InChIKeySHUQOMVQJRSOJW-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.85
Rot. Bonds6

About 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid

5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid (PubChem CID 107588957) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid
PubChem CID107588957
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid
SMILESO=C(O)CCCCc1cn(-c2cncnc2)nn1
InChIInChI=1S/C11H13N5O2/c17-11(18)4-2-1-3-9-7-16(15-14-9)10-5-12-8-13-6-10/h5-8H,1-4H2,(H,17,18)
InChIKeySHUQOMVQJRSOJW-UHFFFAOYSA-N
XLogP0.85
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
CID 107588962
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 107575510
5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538615
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
5-[1-(2,5-dichlorophenyl)triazol-4-yl]pentanoic acid
CID 104538584
5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid
CID 104538602
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
CID 82369393
5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
CID 107626218

Frequently Asked Questions

What is the IUPAC name of 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid?
The IUPAC name of 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid (CID 107588957) is 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid.
What is the SMILES notation for 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid?
The canonical SMILES for 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid is O=C(O)CCCCc1cn(-c2cncnc2)nn1.
What is the InChIKey of 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid?
The InChIKey is SHUQOMVQJRSOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c17-11(18)4-2-1-3-9-7-16(15-14-9)10-5-12-8-13-6-10/h5-8H,1-4H2,(H,17,18).
What are the key properties of 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid?
5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid has a molecular weight of 247.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 107588957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).