4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride

C8H18Cl2N4O — CID 75531205

IUPAC4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride
SMILESCl.Cl.Cn1cnnc1C1CCNCC1.O
InChIInChI=1S/C8H14N4.2ClH.H2O/c1-12-6-10-11-8(12)7-2-4-9-5-3-7;;;/h6-7,9H,2-5H2,1H3;2*1H;1H2
InChIKeyFYRSTVVNTSXARI-UHFFFAOYSA-N
MW257.16 g/mol
LogP0.30
Rot. Bonds1

About 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride

4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride (PubChem CID 75531205) has the molecular formula C8H18Cl2N4O and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride.

Molecular Properties

Compound Name4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride
PubChem CID75531205
Molecular FormulaC8H18Cl2N4O
Molecular Weight257.16 g/mol
Exact Mass256.09
IUPAC Name4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride
SMILESCl.Cl.Cn1cnnc1C1CCNCC1.O
InChIInChI=1S/C8H14N4.2ClH.H2O/c1-12-6-10-11-8(12)7-2-4-9-5-3-7;;;/h6-7,9H,2-5H2,1H3;2*1H;1H2
InChIKeyFYRSTVVNTSXARI-UHFFFAOYSA-N
XLogP0.30
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride?
The IUPAC name of 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride (CID 75531205) is 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride.
What is the SMILES notation for 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride?
The canonical SMILES for 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride is Cl.Cl.Cn1cnnc1C1CCNCC1.O.
What is the InChIKey of 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride?
The InChIKey is FYRSTVVNTSXARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4.2ClH.H2O/c1-12-6-10-11-8(12)7-2-4-9-5-3-7;;;/h6-7,9H,2-5H2,1H3;2*1H;1H2.
What are the key properties of 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride?
4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride has a molecular weight of 257.16 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,2,4-triazol-3-yl)piperidine;hydrate;dihydrochloride is sourced from PubChem (CID 75531205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).