N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide

C26H22N6O2 — CID 11496117

IUPACN-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(NC(=O)C5CC5)c4)nn23)cc1
InChIInChI=1S/C26H22N6O2/c1-34-20-13-11-16(12-14-20)24-29-30-25-22-8-3-2-7-21(22)23(31-32(24)25)27-18-5-4-6-19(15-18)28-26(33)17-9-10-17/h2-8,11-15,17H,9-10H2,1H3,(H,27,31)(H,28,33)
InChIKeyDURLJUGBZLEILS-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.05
Rot. Bonds6

About N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide

N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 11496117) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID11496117
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(NC(=O)C5CC5)c4)nn23)cc1
InChIInChI=1S/C26H22N6O2/c1-34-20-13-11-16(12-14-20)24-29-30-25-22-8-3-2-7-21(22)23(31-32(24)25)27-18-5-4-6-19(15-18)28-26(33)17-9-10-17/h2-8,11-15,17H,9-10H2,1H3,(H,27,31)(H,28,33)
InChIKeyDURLJUGBZLEILS-UHFFFAOYSA-N
XLogP5.05
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide (CID 11496117) is N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide is COc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(NC(=O)C5CC5)c4)nn23)cc1.
What is the InChIKey of N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is DURLJUGBZLEILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-34-20-13-11-16(12-14-20)24-29-30-25-22-8-3-2-7-21(22)23(31-32(24)25)27-18-5-4-6-19(15-18)28-26(33)17-9-10-17/h2-8,11-15,17H,9-10H2,1H3,(H,27,31)(H,28,33).
What are the key properties of N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide?
N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 450.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 11496117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).