9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid

C18H31N3O2 — CID 24789337

IUPAC9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid
SMILESO=C(O)CCCCCCCCc1cn(CC2CCCCC2)nn1
InChIInChI=1S/C18H31N3O2/c22-18(23)13-9-4-2-1-3-8-12-17-15-21(20-19-17)14-16-10-6-5-7-11-16/h15-16H,1-14H2,(H,22,23)
InChIKeyWHBDNBRRTJYBRL-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.22
Rot. Bonds11

About 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid

9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid (PubChem CID 24789337) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid.

Molecular Properties

Compound Name9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid
PubChem CID24789337
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid
SMILESO=C(O)CCCCCCCCc1cn(CC2CCCCC2)nn1
InChIInChI=1S/C18H31N3O2/c22-18(23)13-9-4-2-1-3-8-12-17-15-21(20-19-17)14-16-10-6-5-7-11-16/h15-16H,1-14H2,(H,22,23)
InChIKeyWHBDNBRRTJYBRL-UHFFFAOYSA-N
XLogP4.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid?
The IUPAC name of 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid (CID 24789337) is 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid.
What is the SMILES notation for 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid?
The canonical SMILES for 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid is O=C(O)CCCCCCCCc1cn(CC2CCCCC2)nn1.
What is the InChIKey of 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid?
The InChIKey is WHBDNBRRTJYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c22-18(23)13-9-4-2-1-3-8-12-17-15-21(20-19-17)14-16-10-6-5-7-11-16/h15-16H,1-14H2,(H,22,23).
What are the key properties of 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid?
9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid has a molecular weight of 321.47 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(cyclohexylmethyl)triazol-4-yl]nonanoic acid is sourced from PubChem (CID 24789337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).