N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

C23H17F2N5O2 — CID 11683462

IUPACN-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(OC(F)F)c4)nn23)cc1
InChIInChI=1S/C23H17F2N5O2/c1-31-16-11-9-14(10-12-16)21-27-28-22-19-8-3-2-7-18(19)20(29-30(21)22)26-15-5-4-6-17(13-15)32-23(24)25/h2-13,23H,1H3,(H,26,29)
InChIKeyZACMMLZOLNXYNN-UHFFFAOYSA-N
MW433.42 g/mol
LogP5.30
Rot. Bonds6

About N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 11683462) has the molecular formula C23H17F2N5O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID11683462
Molecular FormulaC23H17F2N5O2
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC NameN-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(OC(F)F)c4)nn23)cc1
InChIInChI=1S/C23H17F2N5O2/c1-31-16-11-9-14(10-12-16)21-27-28-22-19-8-3-2-7-18(19)20(29-30(21)22)26-15-5-4-6-17(13-15)32-23(24)25/h2-13,23H,1H3,(H,26,29)
InChIKeyZACMMLZOLNXYNN-UHFFFAOYSA-N
XLogP5.30
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 11683462) is N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is COc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(OC(F)F)c4)nn23)cc1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is ZACMMLZOLNXYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O2/c1-31-16-11-9-14(10-12-16)21-27-28-22-19-8-3-2-7-18(19)20(29-30(21)22)26-15-5-4-6-17(13-15)32-23(24)25/h2-13,23H,1H3,(H,26,29).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 433.42 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 11683462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).