3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

C20H16N8 — CID 135256363

IUPAC3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4ccccc4N)nn3)nc(N)n2)c1
InChIInChI=1S/C20H16N8/c21-10-13-4-3-6-14(8-13)17-9-18(25-20(23)24-17)19-12-28(27-26-19)11-15-5-1-2-7-16(15)22/h1-9,12H,11,22H2,(H2,23,24,25)
InChIKeyHJFVLVBSMOTQPZ-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.49
Rot. Bonds4

About 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 135256363) has the molecular formula C20H16N8 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
PubChem CID135256363
Molecular FormulaC20H16N8
Molecular Weight368.40 g/mol
Exact Mass368.15
IUPAC Name3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4ccccc4N)nn3)nc(N)n2)c1
InChIInChI=1S/C20H16N8/c21-10-13-4-3-6-14(8-13)17-9-18(25-20(23)24-17)19-12-28(27-26-19)11-15-5-1-2-7-16(15)22/h1-9,12H,11,22H2,(H2,23,24,25)
InChIKeyHJFVLVBSMOTQPZ-UHFFFAOYSA-N
XLogP2.49
TPSA132.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (CID 135256363) is 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3cn(Cc4ccccc4N)nn3)nc(N)n2)c1.
What is the InChIKey of 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is HJFVLVBSMOTQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8/c21-10-13-4-3-6-14(8-13)17-9-18(25-20(23)24-17)19-12-28(27-26-19)11-15-5-1-2-7-16(15)22/h1-9,12H,11,22H2,(H2,23,24,25).
What are the key properties of 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 368.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135256363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).