5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

C18H26N3+ — CID 170920553

IUPAC5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCC3C(C)(C)C)c(C)c1
InChIInChI=1S/C18H26N3/c1-12-9-13(2)17(14(3)10-12)21-11-20-15(18(4,5)6)7-8-16(20)19-21/h9-11,15H,7-8H2,1-6H3/q+1
InChIKeyXOJYDVGTPSJTDL-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.62
Rot. Bonds1

About 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 170920553) has the molecular formula C18H26N3+ and a molecular weight of 284.43 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID170920553
Molecular FormulaC18H26N3+
Molecular Weight284.43 g/mol
Exact Mass284.21
IUPAC Name5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCC3C(C)(C)C)c(C)c1
InChIInChI=1S/C18H26N3/c1-12-9-13(2)17(14(3)10-12)21-11-20-15(18(4,5)6)7-8-16(20)19-21/h9-11,15H,7-8H2,1-6H3/q+1
InChIKeyXOJYDVGTPSJTDL-UHFFFAOYSA-N
XLogP3.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 154728841
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 135085089
tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane
CID 122212995
5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 146157270
[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol
CID 166025016
2-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium chloride
CID 154706180
(5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 71568245
(5R,6S)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 23628601
(5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 154728415
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154730291
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 53235785
(9R)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene chloride
CID 135085330

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 170920553) is 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is Cc1cc(C)c(-n2c[n+]3c(n2)CCC3C(C)(C)C)c(C)c1.
What is the InChIKey of 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is XOJYDVGTPSJTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N3/c1-12-9-13(2)17(14(3)10-12)21-11-20-15(18(4,5)6)7-8-16(20)19-21/h9-11,15H,7-8H2,1-6H3/q+1.
What are the key properties of 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 284.43 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 170920553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).