2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol

C23H23N5O — CID 3068025

IUPAC2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(NCCCCc2ccncc2)n1-c1ccccc1
InChIInChI=1S/C23H23N5O/c29-21-12-5-4-11-20(21)22-26-27-23(28(22)19-9-2-1-3-10-19)25-15-7-6-8-18-13-16-24-17-14-18/h1-5,9-14,16-17,29H,6-8,15H2,(H,25,27)
InChIKeyFGRIGRJOVRDSLH-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.47
Rot. Bonds8

About 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol

2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol (PubChem CID 3068025) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol
PubChem CID3068025
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(NCCCCc2ccncc2)n1-c1ccccc1
InChIInChI=1S/C23H23N5O/c29-21-12-5-4-11-20(21)22-26-27-23(28(22)19-9-2-1-3-10-19)25-15-7-6-8-18-13-16-24-17-14-18/h1-5,9-14,16-17,29H,6-8,15H2,(H,25,27)
InChIKeyFGRIGRJOVRDSLH-UHFFFAOYSA-N
XLogP4.47
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol (CID 3068025) is 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1nnc(NCCCCc2ccncc2)n1-c1ccccc1.
What is the InChIKey of 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol?
The InChIKey is FGRIGRJOVRDSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c29-21-12-5-4-11-20(21)22-26-27-23(28(22)19-9-2-1-3-10-19)25-15-7-6-8-18-13-16-24-17-14-18/h1-5,9-14,16-17,29H,6-8,15H2,(H,25,27).
What are the key properties of 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol?
2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol has a molecular weight of 385.47 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 3068025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).