3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride

C14H16Cl2N6 — CID 89388678

IUPAC3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride
SMILESCl.Cl.c1ccc(-c2cc(-c3nnc4n3CCNC4)[nH]n2)cc1
InChIInChI=1S/C14H14N6.2ClH/c1-2-4-10(5-3-1)11-8-12(17-16-11)14-19-18-13-9-15-6-7-20(13)14;;/h1-5,8,15H,6-7,9H2,(H,16,17);2*1H
InChIKeySLMFBTFZOLLRPB-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.28
Rot. Bonds2

About 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride

3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride (PubChem CID 89388678) has the molecular formula C14H16Cl2N6 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride.

Molecular Properties

Compound Name3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride
PubChem CID89388678
Molecular FormulaC14H16Cl2N6
Molecular Weight339.23 g/mol
Exact Mass338.08
IUPAC Name3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride
SMILESCl.Cl.c1ccc(-c2cc(-c3nnc4n3CCNC4)[nH]n2)cc1
InChIInChI=1S/C14H14N6.2ClH/c1-2-4-10(5-3-1)11-8-12(17-16-11)14-19-18-13-9-15-6-7-20(13)14;;/h1-5,8,15H,6-7,9H2,(H,16,17);2*1H
InChIKeySLMFBTFZOLLRPB-UHFFFAOYSA-N
XLogP2.28
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride?
The IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride (CID 89388678) is 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride.
What is the SMILES notation for 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride?
The canonical SMILES for 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride is Cl.Cl.c1ccc(-c2cc(-c3nnc4n3CCNC4)[nH]n2)cc1.
What is the InChIKey of 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride?
The InChIKey is SLMFBTFZOLLRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6.2ClH/c1-2-4-10(5-3-1)11-8-12(17-16-11)14-19-18-13-9-15-6-7-20(13)14;;/h1-5,8,15H,6-7,9H2,(H,16,17);2*1H.
What are the key properties of 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride?
3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride has a molecular weight of 339.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride is sourced from PubChem (CID 89388678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).