4-pentyl-2H-benzotriazol-3-ium

C11H16N3+ — CID 173177067

IUPAC4-pentyl-2H-benzotriazol-3-ium
SMILESCCCCCc1cccc2n[nH][nH+]c12
InChIInChI=1S/C11H15N3/c1-2-3-4-6-9-7-5-8-10-11(9)13-14-12-10/h5,7-8H,2-4,6H2,1H3,(H,12,13,14)/p+1
InChIKeyTVOIATIUZOHKFY-UHFFFAOYSA-O
MW190.27 g/mol
LogP2.11
Rot. Bonds4

About 4-pentyl-2H-benzotriazol-3-ium

4-pentyl-2H-benzotriazol-3-ium (PubChem CID 173177067) has the molecular formula C11H16N3+ and a molecular weight of 190.27 g/mol. Its IUPAC name is 4-pentyl-2H-benzotriazol-3-ium.

Molecular Properties

Compound Name4-pentyl-2H-benzotriazol-3-ium
PubChem CID173177067
Molecular FormulaC11H16N3+
Molecular Weight190.27 g/mol
Exact Mass190.13
IUPAC Name4-pentyl-2H-benzotriazol-3-ium
SMILESCCCCCc1cccc2n[nH][nH+]c12
InChIInChI=1S/C11H15N3/c1-2-3-4-6-9-7-5-8-10-11(9)13-14-12-10/h5,7-8H,2-4,6H2,1H3,(H,12,13,14)/p+1
InChIKeyTVOIATIUZOHKFY-UHFFFAOYSA-O
XLogP2.11
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hexyl-2H-benzotriazol-3-ium
CID 173176516
2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid
CID 173458869
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,3-dioctyl-2-propylbenzene
CID 90707443
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-2H-benzotriazol-3-ium?
The IUPAC name of 4-pentyl-2H-benzotriazol-3-ium (CID 173177067) is 4-pentyl-2H-benzotriazol-3-ium.
What is the SMILES notation for 4-pentyl-2H-benzotriazol-3-ium?
The canonical SMILES for 4-pentyl-2H-benzotriazol-3-ium is CCCCCc1cccc2n[nH][nH+]c12.
What is the InChIKey of 4-pentyl-2H-benzotriazol-3-ium?
The InChIKey is TVOIATIUZOHKFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3/c1-2-3-4-6-9-7-5-8-10-11(9)13-14-12-10/h5,7-8H,2-4,6H2,1H3,(H,12,13,14)/p+1.
What are the key properties of 4-pentyl-2H-benzotriazol-3-ium?
4-pentyl-2H-benzotriazol-3-ium has a molecular weight of 190.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-2H-benzotriazol-3-ium is sourced from PubChem (CID 173177067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).