2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium

C22H30N3+ — CID 58764329

IUPAC2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium
SMILESCCc1nn2c(-c3c(C)cc(C)cc3C)cccc2[n+]1C(CC)CC
InChIInChI=1S/C22H30N3/c1-7-18(8-2)24-20(9-3)23-25-19(11-10-12-21(24)25)22-16(5)13-15(4)14-17(22)6/h10-14,18H,7-9H2,1-6H3/q+1
InChIKeyCQNBIZUDPOMRND-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.14
Rot. Bonds5

About 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium

2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium (PubChem CID 58764329) has the molecular formula C22H30N3+ and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium.

Molecular Properties

Compound Name2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium
PubChem CID58764329
Molecular FormulaC22H30N3+
Molecular Weight336.50 g/mol
Exact Mass336.24
IUPAC Name2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium
SMILESCCc1nn2c(-c3c(C)cc(C)cc3C)cccc2[n+]1C(CC)CC
InChIInChI=1S/C22H30N3/c1-7-18(8-2)24-20(9-3)23-25-19(11-10-12-21(24)25)22-16(5)13-15(4)14-17(22)6/h10-14,18H,7-9H2,1-6H3/q+1
InChIKeyCQNBIZUDPOMRND-UHFFFAOYSA-N
XLogP5.14
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine
CID 22474421
1-ethyl-6-(2,4,6-trimethylphenyl)quinolizin-4-one
CID 143124823
2-(2,6-diethylphenyl)-1,3,5-trimethylbenzene
CID 91665787
2,5-dimethyl-4-pentan-3-yloxy-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazine
CID 22474422
2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine
CID 22474402
1-butan-2-yl-3-(2,4,6-trimethylphenyl)pyrazol-4-amine
CID 83218340
2-methyl-N-pentan-3-yl-8-(2,4,6-trimethylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 22474342
2-(2,6-dimethylphenyl)-1,3,5-trimethyl-4-[2,4,6-trimethyl-3-[2,4,6-trimethyl-3-(2,4,6-trimethylphenyl)phenyl]phenyl]benzene
CID 57209426
di(propan-2-yl)-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]phosphane;prop-1-ene
CID 167454576
1-phenyl-2-(2,4,6-trimethylphenyl)pyrrole
CID 102583859
3,5-diethyl-4-(2,3,4,5,6-pentamethylphenyl)-1-propan-2-ylpyrazole;3,5-diethyl-1-propan-2-yl-4-(2,3,5,6-tetramethylphenyl)pyrazole;3,5-diethyl-1-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazole;3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)-1-propan-2-ylpyrazole;4-(2,6-dimethylphenyl)-3,5-diethyl-1-propan-2-ylpyrazole;4-(2,6-dimethylphenyl)-3,5-dimethyl-1-propan-2-ylpyrazole;bis(3,5-dimethyl-1-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)pyrazole);3,5-dimethyl-1-propan-2-yl-4-(2,3,5,6-tetramethylphenyl)pyrazole;bis(3,5-dimethyl-1-propan-2-yl-4-(2,3,6-trimethylphenyl)pyrazole);3,5-dimethyl-1-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazole;dodecakis(palladium)
CID 160638541
CID 137158148
CID 137158148

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium?
The IUPAC name of 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium (CID 58764329) is 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium.
What is the SMILES notation for 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium?
The canonical SMILES for 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium is CCc1nn2c(-c3c(C)cc(C)cc3C)cccc2[n+]1C(CC)CC.
What is the InChIKey of 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium?
The InChIKey is CQNBIZUDPOMRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3/c1-7-18(8-2)24-20(9-3)23-25-19(11-10-12-21(24)25)22-16(5)13-15(4)14-17(22)6/h10-14,18H,7-9H2,1-6H3/q+1.
What are the key properties of 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium?
2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium has a molecular weight of 336.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-pentan-3-yl-5-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-1-ium is sourced from PubChem (CID 58764329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).