6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid

C14H19N5O2 — CID 170278177

IUPAC6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
SMILESCCc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1
InChIInChI=1S/C14H19N5O2/c1-2-13-15-8-11(9-16-13)12-10-19(18-17-12)7-5-3-4-6-14(20)21/h8-10H,2-7H2,1H3,(H,20,21)
InChIKeyFAPRCDNEHGVQCS-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.94
Rot. Bonds8

About 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid

6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid (PubChem CID 170278177) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
PubChem CID170278177
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
SMILESCCc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1
InChIInChI=1S/C14H19N5O2/c1-2-13-15-8-11(9-16-13)12-10-19(18-17-12)7-5-3-4-6-14(20)21/h8-10H,2-7H2,1H3,(H,20,21)
InChIKeyFAPRCDNEHGVQCS-UHFFFAOYSA-N
XLogP1.94
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The IUPAC name of 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid (CID 170278177) is 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid is CCc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1.
What is the InChIKey of 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The InChIKey is FAPRCDNEHGVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-2-13-15-8-11(9-16-13)12-10-19(18-17-12)7-5-3-4-6-14(20)21/h8-10H,2-7H2,1H3,(H,20,21).
What are the key properties of 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid has a molecular weight of 289.34 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]hexanoic acid is sourced from PubChem (CID 170278177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).