[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride

C17H20Cl2N6OS — CID 120647684

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride
SMILESCl.Cl.NCCc1nc(C(=O)N2CCn3c(nnc3-c3ccccc3)C2)cs1
InChIInChI=1S/C17H18N6OS.2ClH/c18-7-6-15-19-13(11-25-15)17(24)22-8-9-23-14(10-22)20-21-16(23)12-4-2-1-3-5-12;;/h1-5,11H,6-10,18H2;2*1H
InChIKeyJBXRNDSXBSMILF-UHFFFAOYSA-N
MW427.36 g/mol
LogP2.40
Rot. Bonds4

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

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride (PubChem CID 120647684) has the molecular formula C17H20Cl2N6OS and a molecular weight of 427.36 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride
PubChem CID120647684
Molecular FormulaC17H20Cl2N6OS
Molecular Weight427.36 g/mol
Exact Mass426.08
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride
SMILESCl.Cl.NCCc1nc(C(=O)N2CCn3c(nnc3-c3ccccc3)C2)cs1
InChIInChI=1S/C17H18N6OS.2ClH/c18-7-6-15-19-13(11-25-15)17(24)22-8-9-23-14(10-22)20-21-16(23)12-4-2-1-3-5-12;;/h1-5,11H,6-10,18H2;2*1H
InChIKeyJBXRNDSXBSMILF-UHFFFAOYSA-N
XLogP2.40
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride with MolForge

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Related Compounds

(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 77091292
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-pyridin-2-ylmethanone
CID 134793170
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 120618193
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641393
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120616228
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626679
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120642693
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 120639509
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624522
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229
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

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride (CID 120647684) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride is Cl.Cl.NCCc1nc(C(=O)N2CCn3c(nnc3-c3ccccc3)C2)cs1.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride?
The InChIKey is JBXRNDSXBSMILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS.2ClH/c18-7-6-15-19-13(11-25-15)17(24)22-8-9-23-14(10-22)20-21-16(23)12-4-2-1-3-5-12;;/h1-5,11H,6-10,18H2;2*1H.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride has a molecular weight of 427.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride is sourced from PubChem (CID 120647684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).