N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline

C32H30N8 — CID 16745959

IUPACN-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline
SMILESc1ccc(Cn2nnc(CNc3ccccc3)c2-c2c(CNc3ccccc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C32H30N8/c1-5-13-25(14-6-1)23-39-31(29(35-37-39)21-33-27-17-9-3-10-18-27)32-30(22-34-28-19-11-4-12-20-28)36-38-40(32)24-26-15-7-2-8-16-26/h1-20,33-34H,21-24H2
InChIKeyPGGZTIGTLVMRAI-UHFFFAOYSA-N
MW526.65 g/mol
LogP5.86
Rot. Bonds11

About N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline

N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline (PubChem CID 16745959) has the molecular formula C32H30N8 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline
PubChem CID16745959
Molecular FormulaC32H30N8
Molecular Weight526.65 g/mol
Exact Mass526.26
IUPAC NameN-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline
SMILESc1ccc(Cn2nnc(CNc3ccccc3)c2-c2c(CNc3ccccc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C32H30N8/c1-5-13-25(14-6-1)23-39-31(29(35-37-39)21-33-27-17-9-3-10-18-27)32-30(22-34-28-19-11-4-12-20-28)36-38-40(32)24-26-15-7-2-8-16-26/h1-20,33-34H,21-24H2
InChIKeyPGGZTIGTLVMRAI-UHFFFAOYSA-N
XLogP5.86
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline?
The IUPAC name of N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline (CID 16745959) is N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline.
What is the SMILES notation for N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline?
The canonical SMILES for N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline is c1ccc(Cn2nnc(CNc3ccccc3)c2-c2c(CNc3ccccc3)nnn2Cc2ccccc2)cc1.
What is the InChIKey of N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline?
The InChIKey is PGGZTIGTLVMRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8/c1-5-13-25(14-6-1)23-39-31(29(35-37-39)21-33-27-17-9-3-10-18-27)32-30(22-34-28-19-11-4-12-20-28)36-38-40(32)24-26-15-7-2-8-16-26/h1-20,33-34H,21-24H2.
What are the key properties of N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline?
N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline has a molecular weight of 526.65 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline is sourced from PubChem (CID 16745959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).