(1-octyl-5-phenyltriazol-4-yl)methanamine

C17H26N4 — CID 126566340

IUPAC(1-octyl-5-phenyltriazol-4-yl)methanamine
SMILESCCCCCCCCn1nnc(CN)c1-c1ccccc1
InChIInChI=1S/C17H26N4/c1-2-3-4-5-6-10-13-21-17(16(14-18)19-20-21)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14,18H2,1H3
InChIKeyVIIFUTBVRYBXEB-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.76
Rot. Bonds9

About (1-octyl-5-phenyltriazol-4-yl)methanamine

(1-octyl-5-phenyltriazol-4-yl)methanamine (PubChem CID 126566340) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is (1-octyl-5-phenyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name(1-octyl-5-phenyltriazol-4-yl)methanamine
PubChem CID126566340
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name(1-octyl-5-phenyltriazol-4-yl)methanamine
SMILESCCCCCCCCn1nnc(CN)c1-c1ccccc1
InChIInChI=1S/C17H26N4/c1-2-3-4-5-6-10-13-21-17(16(14-18)19-20-21)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14,18H2,1H3
InChIKeyVIIFUTBVRYBXEB-UHFFFAOYSA-N
XLogP3.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.76
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 (1-octyl-5-phenyltriazol-4-yl)methanamine?
The IUPAC name of (1-octyl-5-phenyltriazol-4-yl)methanamine (CID 126566340) is (1-octyl-5-phenyltriazol-4-yl)methanamine.
What is the SMILES notation for (1-octyl-5-phenyltriazol-4-yl)methanamine?
The canonical SMILES for (1-octyl-5-phenyltriazol-4-yl)methanamine is CCCCCCCCn1nnc(CN)c1-c1ccccc1.
What is the InChIKey of (1-octyl-5-phenyltriazol-4-yl)methanamine?
The InChIKey is VIIFUTBVRYBXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-2-3-4-5-6-10-13-21-17(16(14-18)19-20-21)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14,18H2,1H3.
What are the key properties of (1-octyl-5-phenyltriazol-4-yl)methanamine?
(1-octyl-5-phenyltriazol-4-yl)methanamine has a molecular weight of 286.42 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octyl-5-phenyltriazol-4-yl)methanamine is sourced from PubChem (CID 126566340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).