pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride

C12H21Cl2N5O — CID 119889273

IUPACpyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCN1)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C12H19N5O.2ClH/c18-12(10-4-1-5-13-10)17-6-2-3-9(7-17)11-14-8-15-16-11;;/h8-10,13H,1-7H2,(H,14,15,16);2*1H
InChIKeyBHPZPMKOPIPYPA-UHFFFAOYSA-N
MW322.24 g/mol
LogP1.11
Rot. Bonds2

About pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride

pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119889273) has the molecular formula C12H21Cl2N5O and a molecular weight of 322.24 g/mol. Its IUPAC name is pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Namepyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119889273
Molecular FormulaC12H21Cl2N5O
Molecular Weight322.24 g/mol
Exact Mass321.11
IUPAC Namepyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCN1)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C12H19N5O.2ClH/c18-12(10-4-1-5-13-10)17-6-2-3-9(7-17)11-14-8-15-16-11;;/h8-10,13H,1-7H2,(H,14,15,16);2*1H
InChIKeyBHPZPMKOPIPYPA-UHFFFAOYSA-N
XLogP1.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
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CID 56831888
(1-pyrrolidin-1-ylcyclopentyl)-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
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CID 124682152
1-methyl-3-[2-oxo-2-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]imidazolidin-2-one
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(3S)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride (CID 119889273) is pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(C1CCCN1)N1CCCC(c2ncn[nH]2)C1.
What is the InChIKey of pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is BHPZPMKOPIPYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O.2ClH/c18-12(10-4-1-5-13-10)17-6-2-3-9(7-17)11-14-8-15-16-11;;/h8-10,13H,1-7H2,(H,14,15,16);2*1H.
What are the key properties of pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride?
pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 322.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119889273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).