bis[(1-benzyltriazol-4-yl)methyl] butanedioate

C24H24N6O4 — CID 70688214

IUPACbis[(1-benzyltriazol-4-yl)methyl] butanedioate
SMILESO=C(CCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C24H24N6O4/c31-23(33-17-21-15-29(27-25-21)13-19-7-3-1-4-8-19)11-12-24(32)34-18-22-16-30(28-26-22)14-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2
InChIKeyNKSIDSHHIJLCRC-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.53
Rot. Bonds11

About bis[(1-benzyltriazol-4-yl)methyl] butanedioate

bis[(1-benzyltriazol-4-yl)methyl] butanedioate (PubChem CID 70688214) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is bis[(1-benzyltriazol-4-yl)methyl] butanedioate.

Molecular Properties

Compound Namebis[(1-benzyltriazol-4-yl)methyl] butanedioate
PubChem CID70688214
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Namebis[(1-benzyltriazol-4-yl)methyl] butanedioate
SMILESO=C(CCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C24H24N6O4/c31-23(33-17-21-15-29(27-25-21)13-19-7-3-1-4-8-19)11-12-24(32)34-18-22-16-30(28-26-22)14-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2
InChIKeyNKSIDSHHIJLCRC-UHFFFAOYSA-N
XLogP2.53
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[(1-benzyltriazol-4-yl)methyl] butanedioate?
The IUPAC name of bis[(1-benzyltriazol-4-yl)methyl] butanedioate (CID 70688214) is bis[(1-benzyltriazol-4-yl)methyl] butanedioate.
What is the SMILES notation for bis[(1-benzyltriazol-4-yl)methyl] butanedioate?
The canonical SMILES for bis[(1-benzyltriazol-4-yl)methyl] butanedioate is O=C(CCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of bis[(1-benzyltriazol-4-yl)methyl] butanedioate?
The InChIKey is NKSIDSHHIJLCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c31-23(33-17-21-15-29(27-25-21)13-19-7-3-1-4-8-19)11-12-24(32)34-18-22-16-30(28-26-22)14-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2.
What are the key properties of bis[(1-benzyltriazol-4-yl)methyl] butanedioate?
bis[(1-benzyltriazol-4-yl)methyl] butanedioate has a molecular weight of 460.49 g/mol, XLogP of 2.53, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1-benzyltriazol-4-yl)methyl] butanedioate is sourced from PubChem (CID 70688214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).