3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate

C20H34N10O4S — CID 87133748

IUPAC3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate
SMILESCC(C)(C)n1cc(CN(Cc2cn(CCCOS(=O)(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1
InChIInChI=1S/C20H34N10O4S/c1-19(2,3)29-14-17(22-25-29)11-27(12-18-15-30(26-23-18)20(4,5)6)10-16-13-28(24-21-16)8-7-9-34-35(31,32)33/h13-15H,7-12H2,1-6H3,(H,31,32,33)
InChIKeyJYKLHKWJCQUXIY-UHFFFAOYSA-N
MW510.63 g/mol
LogP1.38
Rot. Bonds11

About 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate

3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate (PubChem CID 87133748) has the molecular formula C20H34N10O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate.

Molecular Properties

Compound Name3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate
PubChem CID87133748
Molecular FormulaC20H34N10O4S
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate
SMILESCC(C)(C)n1cc(CN(Cc2cn(CCCOS(=O)(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1
InChIInChI=1S/C20H34N10O4S/c1-19(2,3)29-14-17(22-25-29)11-27(12-18-15-30(26-23-18)20(4,5)6)10-16-13-28(24-21-16)8-7-9-34-35(31,32)33/h13-15H,7-12H2,1-6H3,(H,31,32,33)
InChIKeyJYKLHKWJCQUXIY-UHFFFAOYSA-N
XLogP1.38
TPSA158.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate?
The IUPAC name of 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate (CID 87133748) is 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate.
What is the SMILES notation for 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate?
The canonical SMILES for 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate is CC(C)(C)n1cc(CN(Cc2cn(CCCOS(=O)(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1.
What is the InChIKey of 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate?
The InChIKey is JYKLHKWJCQUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N10O4S/c1-19(2,3)29-14-17(22-25-29)11-27(12-18-15-30(26-23-18)20(4,5)6)10-16-13-28(24-21-16)8-7-9-34-35(31,32)33/h13-15H,7-12H2,1-6H3,(H,31,32,33).
What are the key properties of 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate?
3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate has a molecular weight of 510.63 g/mol, XLogP of 1.38, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propyl hydrogen sulfate is sourced from PubChem (CID 87133748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).