(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride

C9H20Cl2N4O2 — CID 75530946

IUPAC(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride
SMILESCl.Cl.Cn1c(CO)nnc1C1CCNCC1.O
InChIInChI=1S/C9H16N4O.2ClH.H2O/c1-13-8(6-14)11-12-9(13)7-2-4-10-5-3-7;;;/h7,10,14H,2-6H2,1H3;2*1H;1H2
InChIKeyWHFOIQKEDFRUFI-UHFFFAOYSA-N
MW287.19 g/mol
LogP-0.21
Rot. Bonds2

About (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride

(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride (PubChem CID 75530946) has the molecular formula C9H20Cl2N4O2 and a molecular weight of 287.19 g/mol. Its IUPAC name is (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride.

Molecular Properties

Compound Name(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride
PubChem CID75530946
Molecular FormulaC9H20Cl2N4O2
Molecular Weight287.19 g/mol
Exact Mass286.10
IUPAC Name(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride
SMILESCl.Cl.Cn1c(CO)nnc1C1CCNCC1.O
InChIInChI=1S/C9H16N4O.2ClH.H2O/c1-13-8(6-14)11-12-9(13)7-2-4-10-5-3-7;;;/h7,10,14H,2-6H2,1H3;2*1H;1H2
InChIKeyWHFOIQKEDFRUFI-UHFFFAOYSA-N
XLogP-0.21
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride?
The IUPAC name of (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride (CID 75530946) is (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride.
What is the SMILES notation for (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride?
The canonical SMILES for (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride is Cl.Cl.Cn1c(CO)nnc1C1CCNCC1.O.
What is the InChIKey of (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride?
The InChIKey is WHFOIQKEDFRUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O.2ClH.H2O/c1-13-8(6-14)11-12-9(13)7-2-4-10-5-3-7;;;/h7,10,14H,2-6H2,1H3;2*1H;1H2.
What are the key properties of (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride?
(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride has a molecular weight of 287.19 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)methanol;hydrate;dihydrochloride is sourced from PubChem (CID 75530946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).