1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole

C31H27N9O — CID 87178342

IUPAC1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole
SMILESC#CCOC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C31H27N9O/c1-2-18-41-31(28-22-38(35-32-28)19-25-12-6-3-7-13-25,29-23-39(36-33-29)20-26-14-8-4-9-15-26)30-24-40(37-34-30)21-27-16-10-5-11-17-27/h1,3-17,22-24H,18-21H2
InChIKeyVZGLFSUCNRKRPQ-UHFFFAOYSA-N
MW541.62 g/mol
LogP3.55
Rot. Bonds11

About 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole

1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole (PubChem CID 87178342) has the molecular formula C31H27N9O and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole
PubChem CID87178342
Molecular FormulaC31H27N9O
Molecular Weight541.62 g/mol
Exact Mass541.23
IUPAC Name1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole
SMILESC#CCOC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C31H27N9O/c1-2-18-41-31(28-22-38(35-32-28)19-25-12-6-3-7-13-25,29-23-39(36-33-29)20-26-14-8-4-9-15-26)30-24-40(37-34-30)21-27-16-10-5-11-17-27/h1,3-17,22-24H,18-21H2
InChIKeyVZGLFSUCNRKRPQ-UHFFFAOYSA-N
XLogP3.55
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole?
The IUPAC name of 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole (CID 87178342) is 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole.
What is the SMILES notation for 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole?
The canonical SMILES for 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole is C#CCOC(c1cn(Cc2ccccc2)nn1)(c1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole?
The InChIKey is VZGLFSUCNRKRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N9O/c1-2-18-41-31(28-22-38(35-32-28)19-25-12-6-3-7-13-25,29-23-39(36-33-29)20-26-14-8-4-9-15-26)30-24-40(37-34-30)21-27-16-10-5-11-17-27/h1,3-17,22-24H,18-21H2.
What are the key properties of 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole?
1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole has a molecular weight of 541.62 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[bis(1-benzyltriazol-4-yl)-prop-2-ynoxymethyl]triazole is sourced from PubChem (CID 87178342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).