3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

C24H19N9O — CID 11496094

IUPAC3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(-c5nnn(C)n5)cc4)nn23)cc1
InChIInChI=1S/C24H19N9O/c1-32-29-21(26-31-32)15-7-11-17(12-8-15)25-22-19-5-3-4-6-20(19)24-28-27-23(33(24)30-22)16-9-13-18(34-2)14-10-16/h3-14H,1-2H3,(H,25,30)
InChIKeyPWMOOKYAAOSNRU-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.89
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 11496094) has the molecular formula C24H19N9O and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID11496094
Molecular FormulaC24H19N9O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(-c5nnn(C)n5)cc4)nn23)cc1
InChIInChI=1S/C24H19N9O/c1-32-29-21(26-31-32)15-7-11-17(12-8-15)25-22-19-5-3-4-6-20(19)24-28-27-23(33(24)30-22)16-9-13-18(34-2)14-10-16/h3-14H,1-2H3,(H,25,30)
InChIKeyPWMOOKYAAOSNRU-UHFFFAOYSA-N
XLogP3.89
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 11496094) is 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is COc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(-c5nnn(C)n5)cc4)nn23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is PWMOOKYAAOSNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N9O/c1-32-29-21(26-31-32)15-7-11-17(12-8-15)25-22-19-5-3-4-6-20(19)24-28-27-23(33(24)30-22)16-9-13-18(34-2)14-10-16/h3-14H,1-2H3,(H,25,30).
What are the key properties of 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 449.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 11496094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).