1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride

C5H10Cl2N4 — CID 50988280

IUPAC1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride
SMILESCl.Cl.c1ncn(C2CNC2)n1
InChIInChI=1S/C5H8N4.2ClH/c1-5(2-6-1)9-4-7-3-8-9;;/h3-6H,1-2H2;2*1H
InChIKeyKUZMSAKUXKGEDZ-UHFFFAOYSA-N
MW197.07 g/mol
LogP0.27
Rot. Bonds1

About 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride

1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride (PubChem CID 50988280) has the molecular formula C5H10Cl2N4 and a molecular weight of 197.07 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride.

Molecular Properties

Compound Name1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride
PubChem CID50988280
Molecular FormulaC5H10Cl2N4
Molecular Weight197.07 g/mol
Exact Mass196.03
IUPAC Name1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride
SMILESCl.Cl.c1ncn(C2CNC2)n1
InChIInChI=1S/C5H8N4.2ClH/c1-5(2-6-1)9-4-7-3-8-9;;/h3-6H,1-2H2;2*1H
InChIKeyKUZMSAKUXKGEDZ-UHFFFAOYSA-N
XLogP0.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride?
The IUPAC name of 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride (CID 50988280) is 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride.
What is the SMILES notation for 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride?
The canonical SMILES for 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride is Cl.Cl.c1ncn(C2CNC2)n1.
What is the InChIKey of 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride?
The InChIKey is KUZMSAKUXKGEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4.2ClH/c1-5(2-6-1)9-4-7-3-8-9;;/h3-6H,1-2H2;2*1H.
What are the key properties of 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride?
1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride has a molecular weight of 197.07 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-1,2,4-triazole;dihydrochloride is sourced from PubChem (CID 50988280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).