1-octyl-5-(phenylmethoxymethyl)triazole

C18H27N3O — CID 135022381

IUPAC1-octyl-5-(phenylmethoxymethyl)triazole
SMILESCCCCCCCCn1nncc1COCc1ccccc1
InChIInChI=1S/C18H27N3O/c1-2-3-4-5-6-10-13-21-18(14-19-20-21)16-22-15-17-11-8-7-9-12-17/h7-9,11-12,14H,2-6,10,13,15-16H2,1H3
InChIKeyXVJWAMYIEOLPEV-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.36
Rot. Bonds11

About 1-octyl-5-(phenylmethoxymethyl)triazole

1-octyl-5-(phenylmethoxymethyl)triazole (PubChem CID 135022381) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-octyl-5-(phenylmethoxymethyl)triazole.

Molecular Properties

Compound Name1-octyl-5-(phenylmethoxymethyl)triazole
PubChem CID135022381
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-octyl-5-(phenylmethoxymethyl)triazole
SMILESCCCCCCCCn1nncc1COCc1ccccc1
InChIInChI=1S/C18H27N3O/c1-2-3-4-5-6-10-13-21-18(14-19-20-21)16-22-15-17-11-8-7-9-12-17/h7-9,11-12,14H,2-6,10,13,15-16H2,1H3
InChIKeyXVJWAMYIEOLPEV-UHFFFAOYSA-N
XLogP4.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
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-(phenylmethoxymethyl)triazole?
The IUPAC name of 1-octyl-5-(phenylmethoxymethyl)triazole (CID 135022381) is 1-octyl-5-(phenylmethoxymethyl)triazole.
What is the SMILES notation for 1-octyl-5-(phenylmethoxymethyl)triazole?
The canonical SMILES for 1-octyl-5-(phenylmethoxymethyl)triazole is CCCCCCCCn1nncc1COCc1ccccc1.
What is the InChIKey of 1-octyl-5-(phenylmethoxymethyl)triazole?
The InChIKey is XVJWAMYIEOLPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-3-4-5-6-10-13-21-18(14-19-20-21)16-22-15-17-11-8-7-9-12-17/h7-9,11-12,14H,2-6,10,13,15-16H2,1H3.
What are the key properties of 1-octyl-5-(phenylmethoxymethyl)triazole?
1-octyl-5-(phenylmethoxymethyl)triazole has a molecular weight of 301.43 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-5-(phenylmethoxymethyl)triazole is sourced from PubChem (CID 135022381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).