N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide

C20H20N8O — CID 143916106

IUPACN,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide
SMILESCOc1ccc(-c2cccn3nc(Nc4ccc(/C(=N/N)NN)cc4)nc23)cc1
InChIInChI=1S/C20H20N8O/c1-29-16-10-6-13(7-11-16)17-3-2-12-28-19(17)24-20(27-28)23-15-8-4-14(5-9-15)18(25-21)26-22/h2-12H,21-22H2,1H3,(H,23,27)(H,25,26)
InChIKeyAZVURSYZJPPPKJ-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.23
Rot. Bonds5

About N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide

N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide (PubChem CID 143916106) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide
PubChem CID143916106
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC NameN,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide
SMILESCOc1ccc(-c2cccn3nc(Nc4ccc(/C(=N/N)NN)cc4)nc23)cc1
InChIInChI=1S/C20H20N8O/c1-29-16-10-6-13(7-11-16)17-3-2-12-28-19(17)24-20(27-28)23-15-8-4-14(5-9-15)18(25-21)26-22/h2-12H,21-22H2,1H3,(H,23,27)(H,25,26)
InChIKeyAZVURSYZJPPPKJ-UHFFFAOYSA-N
XLogP2.23
TPSA127.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-propan-2-ylbenzamide
CID 44623348
(3,3-difluoroazetidin-1-yl)-[4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone
CID 70929439
1-[3-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
CID 90798542
4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(piperidin-4-ylmethyl)benzamide
CID 59198981
8-(4-methoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 70929679
ethane;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;propane
CID 143916044
8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44554489
N-cyclopropyl-2-hydroxy-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 44623824
2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
CID 70659865
N-[3-(dimethylamino)propyl]-3-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 44623508
8-(4-methoxyphenyl)-N-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199089
4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 70943710

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide?
The IUPAC name of N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide (CID 143916106) is N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide is COc1ccc(-c2cccn3nc(Nc4ccc(/C(=N/N)NN)cc4)nc23)cc1.
What is the InChIKey of N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide?
The InChIKey is AZVURSYZJPPPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O/c1-29-16-10-6-13(7-11-16)17-3-2-12-28-19(17)24-20(27-28)23-15-8-4-14(5-9-15)18(25-21)26-22/h2-12H,21-22H2,1H3,(H,23,27)(H,25,26).
What are the key properties of N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide?
N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide has a molecular weight of 388.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 143916106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).