3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol

C32H57N21O — CID 158413888

IUPAC3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESCC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCN)nn2)nn1.CC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCO)nn2)nn1
InChIInChI=1S/C16H29N11.C16H28N10O/c1-16(2,3)27-13-15(21-24-27)11-25(8-5-7-19-22-18)10-14-12-26(23-20-14)9-4-6-17;1-16(2,3)26-13-15(20-23-26)11-24(7-4-6-18-21-17)10-14-12-25(22-19-14)8-5-9-27/h12-13H,4-11,17H2,1-3H3;12-13,27H,4-11H2,1-3H3
InChIKeyGZQIZAPZWNVPNQ-UHFFFAOYSA-N
MW751.95 g/mol
LogP3.39
Rot. Bonds22

About 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 158413888) has the molecular formula C32H57N21O and a molecular weight of 751.95 g/mol. Its IUPAC name is 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID158413888
Molecular FormulaC32H57N21O
Molecular Weight751.95 g/mol
Exact Mass751.51
IUPAC Name3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESCC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCN)nn2)nn1.CC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCO)nn2)nn1
InChIInChI=1S/C16H29N11.C16H28N10O/c1-16(2,3)27-13-15(21-24-27)11-25(8-5-7-19-22-18)10-14-12-26(23-20-14)9-4-6-17;1-16(2,3)26-13-15(20-23-26)11-24(7-4-6-18-21-17)10-14-12-25(22-19-14)8-5-9-27/h12-13H,4-11,17H2,1-3H3;12-13,27H,4-11H2,1-3H3
InChIKeyGZQIZAPZWNVPNQ-UHFFFAOYSA-N
XLogP3.39
TPSA273.09 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.95
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol (CID 158413888) is 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol is CC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCN)nn2)nn1.CC(C)(C)n1cc(CN(CCCN=[N+]=[N-])Cc2cn(CCCO)nn2)nn1.
What is the InChIKey of 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is GZQIZAPZWNVPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N11.C16H28N10O/c1-16(2,3)27-13-15(21-24-27)11-25(8-5-7-19-22-18)10-14-12-26(23-20-14)9-4-6-17;1-16(2,3)26-13-15(20-23-26)11-24(7-4-6-18-21-17)10-14-12-25(22-19-14)8-5-9-27/h12-13H,4-11,17H2,1-3H3;12-13,27H,4-11H2,1-3H3.
What are the key properties of 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 751.95 g/mol, XLogP of 3.39, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 158413888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).