4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole

C20H39N3O — CID 171598926

IUPAC4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole
SMILESCC(C)CCCCCCCCCn1cc(COCCC(C)C)nn1
InChIInChI=1S/C20H39N3O/c1-18(2)12-10-8-6-5-7-9-11-14-23-16-20(21-22-23)17-24-15-13-19(3)4/h16,18-19H,5-15,17H2,1-4H3
InChIKeyNYORNCWBNQRXJN-UHFFFAOYSA-N
MW337.55 g/mol
LogP5.62
Rot. Bonds15

About 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole

4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole (PubChem CID 171598926) has the molecular formula C20H39N3O and a molecular weight of 337.55 g/mol. Its IUPAC name is 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole.

Molecular Properties

Compound Name4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole
PubChem CID171598926
Molecular FormulaC20H39N3O
Molecular Weight337.55 g/mol
Exact Mass337.31
IUPAC Name4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole
SMILESCC(C)CCCCCCCCCn1cc(COCCC(C)C)nn1
InChIInChI=1S/C20H39N3O/c1-18(2)12-10-8-6-5-7-9-11-14-23-16-20(21-22-23)17-24-15-13-19(3)4/h16,18-19H,5-15,17H2,1-4H3
InChIKeyNYORNCWBNQRXJN-UHFFFAOYSA-N
XLogP5.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.62
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 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole?
The IUPAC name of 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole (CID 171598926) is 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole.
What is the SMILES notation for 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole?
The canonical SMILES for 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole is CC(C)CCCCCCCCCn1cc(COCCC(C)C)nn1.
What is the InChIKey of 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole?
The InChIKey is NYORNCWBNQRXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O/c1-18(2)12-10-8-6-5-7-9-11-14-23-16-20(21-22-23)17-24-15-13-19(3)4/h16,18-19H,5-15,17H2,1-4H3.
What are the key properties of 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole?
4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole has a molecular weight of 337.55 g/mol, XLogP of 5.62, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxymethyl)-1-(10-methylundecyl)triazole is sourced from PubChem (CID 171598926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).