3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid

C20H32N10O2 — CID 56656007

IUPAC3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid
SMILESCC(C)(C)n1cc(CN(Cc2cn(CCC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1
InChIInChI=1S/C20H32N10O2/c1-19(2,3)29-13-16(22-25-29)10-27(11-17-14-30(26-23-17)20(4,5)6)9-15-12-28(24-21-15)8-7-18(31)32/h12-14H,7-11H2,1-6H3,(H,31,32)
InChIKeyDRYJFYOMQKBQIS-UHFFFAOYSA-N
MW444.54 g/mol
LogP1.65
Rot. Bonds9

About 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid

3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid (PubChem CID 56656007) has the molecular formula C20H32N10O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid
PubChem CID56656007
Molecular FormulaC20H32N10O2
Molecular Weight444.54 g/mol
Exact Mass444.27
IUPAC Name3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid
SMILESCC(C)(C)n1cc(CN(Cc2cn(CCC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1
InChIInChI=1S/C20H32N10O2/c1-19(2,3)29-13-16(22-25-29)10-27(11-17-14-30(26-23-17)20(4,5)6)9-15-12-28(24-21-15)8-7-18(31)32/h12-14H,7-11H2,1-6H3,(H,31,32)
InChIKeyDRYJFYOMQKBQIS-UHFFFAOYSA-N
XLogP1.65
TPSA132.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid (CID 56656007) is 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid is CC(C)(C)n1cc(CN(Cc2cn(CCC(=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]propanoic acid?
The InChIKey is DRYJFYOMQKBQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N10O2/c1-19(2,3)29-13-16(22-25-29)10-27(11-17-14-30(26-23-17)20(4,5)6)9-15-12-28(24-21-15)8-7-18(31)32/h12-14H,7-11H2,1-6H3,(H,31,32).
What are the key properties of 3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid?
3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propanoic acid has a molecular weight of 444.54 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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]propanoic acid is sourced from PubChem (CID 56656007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).