4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C32H28BrN5O — CID 23575114

IUPAC4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C32H28BrN5O/c33-29-14-10-25(11-15-29)18-19-37(21-27-12-16-31(17-13-27)39-30-4-2-1-3-5-30)23-32-36-35-24-38(32)22-28-8-6-26(20-34)7-9-28/h1-17,24H,18-19,21-23H2
InChIKeyAKEDNHSSKBCQFQ-UHFFFAOYSA-N
MW578.51 g/mol
LogP7.00
Rot. Bonds11

About 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575114) has the molecular formula C32H28BrN5O and a molecular weight of 578.51 g/mol. Its IUPAC name is 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575114
Molecular FormulaC32H28BrN5O
Molecular Weight578.51 g/mol
Exact Mass577.15
IUPAC Name4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C32H28BrN5O/c33-29-14-10-25(11-15-29)18-19-37(21-27-12-16-31(17-13-27)39-30-4-2-1-3-5-30)23-32-36-35-24-38(32)22-28-8-6-26(20-34)7-9-28/h1-17,24H,18-19,21-23H2
InChIKeyAKEDNHSSKBCQFQ-UHFFFAOYSA-N
XLogP7.00
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575114) is 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is AKEDNHSSKBCQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN5O/c33-29-14-10-25(11-15-29)18-19-37(21-27-12-16-31(17-13-27)39-30-4-2-1-3-5-30)23-32-36-35-24-38(32)22-28-8-6-26(20-34)7-9-28/h1-17,24H,18-19,21-23H2.
What are the key properties of 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 578.51 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(4-bromophenyl)ethyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).