15-(1-methyltriazol-4-yl)pentadecanoic acid

C18H33N3O2 — CID 69477954

IUPAC15-(1-methyltriazol-4-yl)pentadecanoic acid
SMILESCn1cc(CCCCCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C18H33N3O2/c1-21-16-17(19-20-21)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(22)23/h16H,2-15H2,1H3,(H,22,23)
InChIKeyHKCRNNVFWJMPPN-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.51
Rot. Bonds15

About 15-(1-methyltriazol-4-yl)pentadecanoic acid

15-(1-methyltriazol-4-yl)pentadecanoic acid (PubChem CID 69477954) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 15-(1-methyltriazol-4-yl)pentadecanoic acid.

Molecular Properties

Compound Name15-(1-methyltriazol-4-yl)pentadecanoic acid
PubChem CID69477954
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name15-(1-methyltriazol-4-yl)pentadecanoic acid
SMILESCn1cc(CCCCCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C18H33N3O2/c1-21-16-17(19-20-21)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(22)23/h16H,2-15H2,1H3,(H,22,23)
InChIKeyHKCRNNVFWJMPPN-UHFFFAOYSA-N
XLogP4.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.51
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 15-(1-methyltriazol-4-yl)pentadecanoic acid?
The IUPAC name of 15-(1-methyltriazol-4-yl)pentadecanoic acid (CID 69477954) is 15-(1-methyltriazol-4-yl)pentadecanoic acid.
What is the SMILES notation for 15-(1-methyltriazol-4-yl)pentadecanoic acid?
The canonical SMILES for 15-(1-methyltriazol-4-yl)pentadecanoic acid is Cn1cc(CCCCCCCCCCCCCCC(=O)O)nn1.
What is the InChIKey of 15-(1-methyltriazol-4-yl)pentadecanoic acid?
The InChIKey is HKCRNNVFWJMPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-21-16-17(19-20-21)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(22)23/h16H,2-15H2,1H3,(H,22,23).
What are the key properties of 15-(1-methyltriazol-4-yl)pentadecanoic acid?
15-(1-methyltriazol-4-yl)pentadecanoic acid has a molecular weight of 323.48 g/mol, XLogP of 4.51, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1-methyltriazol-4-yl)pentadecanoic acid is sourced from PubChem (CID 69477954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).