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3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride

C20H23Cl2N5O — CID 119954179

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC(=O)N1CCn2c(nnc2-c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C20H21N5O.2ClH/c21-17(15-7-3-1-4-8-15)13-19(26)24-11-12-25-18(14-24)22-23-20(25)16-9-5-2-6-10-16;;/h1-10,17H,11-14,21H2;2*1H
InChIKeyPRMNDXXUDSPOTK-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.22
Rot. Bonds4

About 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride

3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride (PubChem CID 119954179) has the molecular formula C20H23Cl2N5O and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
PubChem CID119954179
Molecular FormulaC20H23Cl2N5O
Molecular Weight420.34 g/mol
Exact Mass419.13
IUPAC Name3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC(=O)N1CCn2c(nnc2-c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C20H21N5O.2ClH/c21-17(15-7-3-1-4-8-15)13-19(26)24-11-12-25-18(14-24)22-23-20(25)16-9-5-2-6-10-16;;/h1-10,17H,11-14,21H2;2*1H
InChIKeyPRMNDXXUDSPOTK-UHFFFAOYSA-N
XLogP3.22
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride (CID 119954179) is 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride is Cl.Cl.NC(CC(=O)N1CCn2c(nnc2-c2ccccc2)C1)c1ccccc1.
What is the InChIKey of 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride?
The InChIKey is PRMNDXXUDSPOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.2ClH/c21-17(15-7-3-1-4-8-15)13-19(26)24-11-12-25-18(14-24)22-23-20(25)16-9-5-2-6-10-16;;/h1-10,17H,11-14,21H2;2*1H.
What are the key properties of 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride?
3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride has a molecular weight of 420.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119954179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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