UTFUKVFWWQKKOX-UHFFFAOYSA-N

C₁₆H₁₉N₅ — CID 118274780

About UTFUKVFWWQKKOX-UHFFFAOYSA-N

UTFUKVFWWQKKOX-UHFFFAOYSA-N (PubChem CID 118274780) has the molecular formula C₁₆H₁₉N₅ and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-octylbenzotriazole-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: UTFUKVFWWQKKOX-UHFFFAOYSA-N
• PubChem CID: 118274780
• Molecular Formula: C₁₆H₁₉N₅
• Molecular Weight: 281.36 g/mol
• Exact Mass: 281.16
• IUPAC Name: 2-octylbenzotriazole-5,6-dicarbonitrile
• SMILES: CCCCCCCCn1nc2cc(C#N)c(C#N)cc2n1
• InChI: InChI=1S/C16H19N5/c1-2-3-4-5-6-7-8-21-19-15-9-13(11-17)14(12-18)10-16(15)20-21/h9-10H,2-8H2,1H3
• InChIKey: UTFUKVFWWQKKOX-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 78.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.36
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of UTFUKVFWWQKKOX-UHFFFAOYSA-N?

The IUPAC name of UTFUKVFWWQKKOX-UHFFFAOYSA-N (CID 118274780) is 2-octylbenzotriazole-5,6-dicarbonitrile.

What is the SMILES notation for UTFUKVFWWQKKOX-UHFFFAOYSA-N?

The canonical SMILES for UTFUKVFWWQKKOX-UHFFFAOYSA-N is CCCCCCCCn1nc2cc(C#N)c(C#N)cc2n1.

What is the InChIKey of UTFUKVFWWQKKOX-UHFFFAOYSA-N?

The InChIKey is UTFUKVFWWQKKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-3-4-5-6-7-8-21-19-15-9-13(11-17)14(12-18)10-16(15)20-21/h9-10H,2-8H2,1H3.

What are the key properties of UTFUKVFWWQKKOX-UHFFFAOYSA-N?

UTFUKVFWWQKKOX-UHFFFAOYSA-N has a molecular weight of 281.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for UTFUKVFWWQKKOX-UHFFFAOYSA-N is sourced from PubChem (CID 118274780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118274780 — identifiers, structure, computed properties (public domain)

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