1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol

C22H19N5O2 — CID 89294199

IUPAC1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol
SMILESC=C(O)c1ccc(-c2cnc3nnc(C4(c5ccc(OC)cc5)CC4)n3n2)cc1
InChIInChI=1S/C22H19N5O2/c1-14(28)15-3-5-16(6-4-15)19-13-23-21-25-24-20(27(21)26-19)22(11-12-22)17-7-9-18(29-2)10-8-17/h3-10,13,28H,1,11-12H2,2H3
InChIKeyKXMKHFRPGCZXEJ-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol

1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol (PubChem CID 89294199) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol.

Molecular Properties

Compound Name1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol
PubChem CID89294199
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol
SMILESC=C(O)c1ccc(-c2cnc3nnc(C4(c5ccc(OC)cc5)CC4)n3n2)cc1
InChIInChI=1S/C22H19N5O2/c1-14(28)15-3-5-16(6-4-15)19-13-23-21-25-24-20(27(21)26-19)22(11-12-22)17-7-9-18(29-2)10-8-17/h3-10,13,28H,1,11-12H2,2H3
InChIKeyKXMKHFRPGCZXEJ-UHFFFAOYSA-N
XLogP3.80
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol?
The IUPAC name of 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol (CID 89294199) is 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol.
What is the SMILES notation for 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol?
The canonical SMILES for 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol is C=C(O)c1ccc(-c2cnc3nnc(C4(c5ccc(OC)cc5)CC4)n3n2)cc1.
What is the InChIKey of 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol?
The InChIKey is KXMKHFRPGCZXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-14(28)15-3-5-16(6-4-15)19-13-23-21-25-24-20(27(21)26-19)22(11-12-22)17-7-9-18(29-2)10-8-17/h3-10,13,28H,1,11-12H2,2H3.
What are the key properties of 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol?
1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol has a molecular weight of 385.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol is sourced from PubChem (CID 89294199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).