5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol

C16H18N6O2 — CID 162777633

IUPAC5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol
SMILESCNCCCOc1ncc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C16H18N6O2/c1-17-5-2-8-24-16-19-10-14(20-21-16)13-4-3-12(9-15(13)23)22-7-6-18-11-22/h3-4,6-7,9-11,17,23H,2,5,8H2,1H3
InChIKeyDVBMLWCANUAZNO-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.42
Rot. Bonds7

About 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol

5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol (PubChem CID 162777633) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol
PubChem CID162777633
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol
SMILESCNCCCOc1ncc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C16H18N6O2/c1-17-5-2-8-24-16-19-10-14(20-21-16)13-4-3-12(9-15(13)23)22-7-6-18-11-22/h3-4,6-7,9-11,17,23H,2,5,8H2,1H3
InChIKeyDVBMLWCANUAZNO-UHFFFAOYSA-N
XLogP1.42
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol (CID 162777633) is 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol is CNCCCOc1ncc(-c2ccc(-n3ccnc3)cc2O)nn1.
What is the InChIKey of 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol?
The InChIKey is DVBMLWCANUAZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-17-5-2-8-24-16-19-10-14(20-21-16)13-4-3-12(9-15(13)23)22-7-6-18-11-22/h3-4,6-7,9-11,17,23H,2,5,8H2,1H3.
What are the key properties of 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol?
5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol has a molecular weight of 326.36 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 162777633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).