1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole

C19H26N4 — CID 3262505

IUPAC1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole
SMILESCCCCn1cc(C(C)(C)C)cc1Cn1nnc2ccccc21
InChIInChI=1S/C19H26N4/c1-5-6-11-22-13-15(19(2,3)4)12-16(22)14-23-18-10-8-7-9-17(18)20-21-23/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyNRLFQNQETSUDCY-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.38
Rot. Bonds5

About 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole

1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole (PubChem CID 3262505) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole
PubChem CID3262505
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole
SMILESCCCCn1cc(C(C)(C)C)cc1Cn1nnc2ccccc21
InChIInChI=1S/C19H26N4/c1-5-6-11-22-13-15(19(2,3)4)12-16(22)14-23-18-10-8-7-9-17(18)20-21-23/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyNRLFQNQETSUDCY-UHFFFAOYSA-N
XLogP4.38
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(benzotriazol-1-ylmethyl)undecan-1-amine
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1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
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1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-(benzotriazol-1-yl)-2-methylbutan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole?
The IUPAC name of 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole (CID 3262505) is 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole.
What is the SMILES notation for 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole?
The canonical SMILES for 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole is CCCCn1cc(C(C)(C)C)cc1Cn1nnc2ccccc21.
What is the InChIKey of 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole?
The InChIKey is NRLFQNQETSUDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-5-6-11-22-13-15(19(2,3)4)12-16(22)14-23-18-10-8-7-9-17(18)20-21-23/h7-10,12-13H,5-6,11,14H2,1-4H3.
What are the key properties of 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole?
1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole has a molecular weight of 310.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole is sourced from PubChem (CID 3262505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).