3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol

C18H34N10O3 — CID 118600931

IUPAC3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESCN(CCCO)/N=N/CCN(Cc1cn(CCCO)nn1)Cc1cn(CCCO)nn1
InChIInChI=1S/C18H34N10O3/c1-25(6-2-10-29)22-19-5-9-26(13-17-15-27(23-20-17)7-3-11-30)14-18-16-28(24-21-18)8-4-12-31/h15-16,29-31H,2-14H2,1H3/b22-19+
InChIKeyFPMQKCXXNKXBQF-ZBJSNUHESA-N
MW438.54 g/mol
LogP-0.68
Rot. Bonds17

About 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 118600931) has the molecular formula C18H34N10O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID118600931
Molecular FormulaC18H34N10O3
Molecular Weight438.54 g/mol
Exact Mass438.28
IUPAC Name3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESCN(CCCO)/N=N/CCN(Cc1cn(CCCO)nn1)Cc1cn(CCCO)nn1
InChIInChI=1S/C18H34N10O3/c1-25(6-2-10-29)22-19-5-9-26(13-17-15-27(23-20-17)7-3-11-30)14-18-16-28(24-21-18)8-4-12-31/h15-16,29-31H,2-14H2,1H3/b22-19+
InChIKeyFPMQKCXXNKXBQF-ZBJSNUHESA-N
XLogP-0.68
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol (CID 118600931) is 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol is CN(CCCO)/N=N/CCN(Cc1cn(CCCO)nn1)Cc1cn(CCCO)nn1.
What is the InChIKey of 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is FPMQKCXXNKXBQF-ZBJSNUHESA-N. The full InChI is InChI=1S/C18H34N10O3/c1-25(6-2-10-29)22-19-5-9-26(13-17-15-27(23-20-17)7-3-11-30)14-18-16-28(24-21-18)8-4-12-31/h15-16,29-31H,2-14H2,1H3/b22-19+.
What are the key properties of 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 438.54 g/mol, XLogP of -0.68, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[3-hydroxypropyl(methyl)amino]diazenyl]ethyl-[[1-(3-hydroxypropyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 118600931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).