2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline

C23H17N9O — CID 66703883

IUPAC2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2nnc3c4ccccc4c(-c4c(N)cccc4-c4nn[nH]n4)nn23)cc1
InChIInChI=1S/C23H17N9O/c1-33-14-11-9-13(10-12-14)22-27-28-23-16-6-3-2-5-15(16)20(29-32(22)23)19-17(7-4-8-18(19)24)21-25-30-31-26-21/h2-12H,24H2,1H3,(H,25,26,30,31)
InChIKeyVLYWRJROVSGZCN-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.38
Rot. Bonds4

About 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline

2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline (PubChem CID 66703883) has the molecular formula C23H17N9O and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline
PubChem CID66703883
Molecular FormulaC23H17N9O
Molecular Weight435.45 g/mol
Exact Mass435.16
IUPAC Name2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2nnc3c4ccccc4c(-c4c(N)cccc4-c4nn[nH]n4)nn23)cc1
InChIInChI=1S/C23H17N9O/c1-33-14-11-9-13(10-12-14)22-27-28-23-16-6-3-2-5-15(16)20(29-32(22)23)19-17(7-4-8-18(19)24)21-25-30-31-26-21/h2-12H,24H2,1H3,(H,25,26,30,31)
InChIKeyVLYWRJROVSGZCN-UHFFFAOYSA-N
XLogP3.38
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline (CID 66703883) is 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline is COc1ccc(-c2nnc3c4ccccc4c(-c4c(N)cccc4-c4nn[nH]n4)nn23)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline?
The InChIKey is VLYWRJROVSGZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N9O/c1-33-14-11-9-13(10-12-14)22-27-28-23-16-6-3-2-5-15(16)20(29-32(22)23)19-17(7-4-8-18(19)24)21-25-30-31-26-21/h2-12H,24H2,1H3,(H,25,26,30,31).
What are the key properties of 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline?
2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline has a molecular weight of 435.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]-3-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 66703883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).