1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole

C20H28N4 — CID 4610097

IUPAC1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole
SMILESCCCCCCCCC(c1ccn(C)c1)n1nnc2ccccc21
InChIInChI=1S/C20H28N4/c1-3-4-5-6-7-8-12-19(17-14-15-23(2)16-17)24-20-13-10-9-11-18(20)21-22-24/h9-11,13-16,19H,3-8,12H2,1-2H3
InChIKeyJHPOJNJRTIWUNQ-UHFFFAOYSA-N
MW324.47 g/mol
LogP5.11
Rot. Bonds9

About 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole

1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole (PubChem CID 4610097) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole.

Molecular Properties

Compound Name1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole
PubChem CID4610097
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole
SMILESCCCCCCCCC(c1ccn(C)c1)n1nnc2ccccc21
InChIInChI=1S/C20H28N4/c1-3-4-5-6-7-8-12-19(17-14-15-23(2)16-17)24-20-13-10-9-11-18(20)21-22-24/h9-11,13-16,19H,3-8,12H2,1-2H3
InChIKeyJHPOJNJRTIWUNQ-UHFFFAOYSA-N
XLogP5.11
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.47
LogP ≤ 55.11
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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Related Compounds

1-(1-chlorododecyl)benzotriazole
CID 4561404
2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole
CID 3709134
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
1-(1-pyridin-2-ylpentyl)benzotriazole
CID 3562053
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-tridecylbenzotriazole
CID 21059042
1-(1-phenoxyhexyl)benzotriazole
CID 3453762
N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
CID 67608822
silver 1-octylbenzotriazole
CID 19818350
4-(benzotriazol-1-yl)-N-propylpentan-1-amine
CID 62448554

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole?
The IUPAC name of 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole (CID 4610097) is 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole.
What is the SMILES notation for 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole?
The canonical SMILES for 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole is CCCCCCCCC(c1ccn(C)c1)n1nnc2ccccc21.
What is the InChIKey of 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole?
The InChIKey is JHPOJNJRTIWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-3-4-5-6-7-8-12-19(17-14-15-23(2)16-17)24-20-13-10-9-11-18(20)21-22-24/h9-11,13-16,19H,3-8,12H2,1-2H3.
What are the key properties of 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole?
1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole has a molecular weight of 324.47 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole is sourced from PubChem (CID 4610097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).