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

C29H22N6O2 — CID 67549849

IUPAC4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(C(=O)Nc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C29H22N6O2/c1-37-23-17-13-19(14-18-23)27-32-33-28-25-10-6-5-9-24(25)26(34-35(27)28)30-22-15-11-20(12-16-22)29(36)31-21-7-3-2-4-8-21/h2-18H,1H3,(H,30,34)(H,31,36)
InChIKeyRFLKNVYMVMEZOO-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.95
Rot. Bonds6

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

4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide (PubChem CID 67549849) has the molecular formula C29H22N6O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide
PubChem CID67549849
Molecular FormulaC29H22N6O2
Molecular Weight486.54 g/mol
Exact Mass486.18
IUPAC Name4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(C(=O)Nc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C29H22N6O2/c1-37-23-17-13-19(14-18-23)27-32-33-28-25-10-6-5-9-24(25)26(34-35(27)28)30-22-15-11-20(12-16-22)29(36)31-21-7-3-2-4-8-21/h2-18H,1H3,(H,30,34)(H,31,36)
InChIKeyRFLKNVYMVMEZOO-UHFFFAOYSA-N
XLogP5.95
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopropane;[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]carbamic acid
CID 67549528
3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 11496094
N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
CID 11496117
N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 11683462
3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide
CID 11671222
N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide
CID 11584641
2-[3-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-4-methylpiperazin-1-yl]acetamide
CID 142777339
N-(4-methoxyphenyl)-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 1087197
6-chloro-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 712689
4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
CID 66703832
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 22432672

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide?
The IUPAC name of 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide (CID 67549849) is 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide.
What is the SMILES notation for 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide?
The canonical SMILES for 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide is COc1ccc(-c2nnc3c4ccccc4c(Nc4ccc(C(=O)Nc5ccccc5)cc4)nn23)cc1.
What is the InChIKey of 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide?
The InChIKey is RFLKNVYMVMEZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O2/c1-37-23-17-13-19(14-18-23)27-32-33-28-25-10-6-5-9-24(25)26(34-35(27)28)30-22-15-11-20(12-16-22)29(36)31-21-7-3-2-4-8-21/h2-18H,1H3,(H,30,34)(H,31,36).
What are the key properties of 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide?
4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide has a molecular weight of 486.54 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide is sourced from PubChem (CID 67549849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).