2-(triazol-1-yl)heptanoic acid

C9H15N3O2 — CID 69479443

IUPAC2-(triazol-1-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)n1ccnn1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-8(9(13)14)12-7-6-10-11-12/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyZCHDFJQVISYDMH-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.48
Rot. Bonds6

About 2-(triazol-1-yl)heptanoic acid

2-(triazol-1-yl)heptanoic acid (PubChem CID 69479443) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(triazol-1-yl)heptanoic acid.

Molecular Properties

Compound Name2-(triazol-1-yl)heptanoic acid
PubChem CID69479443
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-(triazol-1-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)n1ccnn1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-8(9(13)14)12-7-6-10-11-12/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyZCHDFJQVISYDMH-UHFFFAOYSA-N
XLogP1.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-imidazol-1-yltridecanoic acid
CID 69479791
2-octyl-1-(triazol-1-yl)dodecan-1-one
CID 19788746
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-piperidin-1-ylheptanoic acid
CID 43803843
(2R)-2-(3-aminopyrazol-1-yl)pentanoic acid
CID 124669645
2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid
CID 121015695
2-(5-dodecyltetrazol-2-yl)heptanoic acid
CID 21469507
2-icosylpropanedioic acid
CID 11582738
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-morpholin-4-yldecanoic acid
CID 57259608

Frequently Asked Questions

What is the IUPAC name of 2-(triazol-1-yl)heptanoic acid?
The IUPAC name of 2-(triazol-1-yl)heptanoic acid (CID 69479443) is 2-(triazol-1-yl)heptanoic acid.
What is the SMILES notation for 2-(triazol-1-yl)heptanoic acid?
The canonical SMILES for 2-(triazol-1-yl)heptanoic acid is CCCCCC(C(=O)O)n1ccnn1.
What is the InChIKey of 2-(triazol-1-yl)heptanoic acid?
The InChIKey is ZCHDFJQVISYDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-3-4-5-8(9(13)14)12-7-6-10-11-12/h6-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(triazol-1-yl)heptanoic acid?
2-(triazol-1-yl)heptanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-yl)heptanoic acid is sourced from PubChem (CID 69479443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).