1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine

C28H22N10 — CID 135402153

IUPAC1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine
SMILES[H]/N=C(\Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1-c1ccccc1-c1cnc2ncnn2c1N
InChIInChI=1S/C28H22N10/c29-26-22(16-31-28-32-17-33-38(26)28)20-11-5-4-10-19(20)21-12-6-7-13-24(21)34-27(30)35-25-15-14-23(36-37-25)18-8-2-1-3-9-18/h1-17H,29H2,(H3,30,34,35,37)
InChIKeyGRTWAAFTZXOGHB-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.96
Rot. Bonds5

About 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine

1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine (PubChem CID 135402153) has the molecular formula C28H22N10 and a molecular weight of 498.55 g/mol. Its IUPAC name is 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine
PubChem CID135402153
Molecular FormulaC28H22N10
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Name1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine
SMILES[H]/N=C(\Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1-c1ccccc1-c1cnc2ncnn2c1N
InChIInChI=1S/C28H22N10/c29-26-22(16-31-28-32-17-33-38(26)28)20-11-5-4-10-19(20)21-12-6-7-13-24(21)34-27(30)35-25-15-14-23(36-37-25)18-8-2-1-3-9-18/h1-17H,29H2,(H3,30,34,35,37)
InChIKeyGRTWAAFTZXOGHB-UHFFFAOYSA-N
XLogP4.96
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine?
The IUPAC name of 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine (CID 135402153) is 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine.
What is the SMILES notation for 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine?
The canonical SMILES for 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine is [H]/N=C(\Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1-c1ccccc1-c1cnc2ncnn2c1N.
What is the InChIKey of 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine?
The InChIKey is GRTWAAFTZXOGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N10/c29-26-22(16-31-28-32-17-33-38(26)28)20-11-5-4-10-19(20)21-12-6-7-13-24(21)34-27(30)35-25-15-14-23(36-37-25)18-8-2-1-3-9-18/h1-17H,29H2,(H3,30,34,35,37).
What are the key properties of 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine?
1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine has a molecular weight of 498.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine is sourced from PubChem (CID 135402153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).