1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride

C12H20ClN5O — CID 119634941

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCn1cncn1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H19N5O.ClH/c18-12(4-6-17-9-13-8-14-17)16-5-3-10-1-2-11(7-16)15-10;/h8-11,15H,1-7H2;1H
InChIKeyGASODHWZQWLEBB-UHFFFAOYSA-N
MW285.78 g/mol
LogP0.44
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride (PubChem CID 119634941) has the molecular formula C12H20ClN5O and a molecular weight of 285.78 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
PubChem CID119634941
Molecular FormulaC12H20ClN5O
Molecular Weight285.78 g/mol
Exact Mass285.14
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCn1cncn1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H19N5O.ClH/c18-12(4-6-17-9-13-8-14-17)16-5-3-10-1-2-11(7-16)15-10;/h8-11,15H,1-7H2;1H
InChIKeyGASODHWZQWLEBB-UHFFFAOYSA-N
XLogP0.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 66211984
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1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
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1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
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CID 43522089
1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
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2-[4-[3-(1,2,4-triazol-1-yl)propanoyl]morpholin-2-yl]acetic acid
CID 66421547
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride (CID 119634941) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride is Cl.O=C(CCn1cncn1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
The InChIKey is GASODHWZQWLEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O.ClH/c18-12(4-6-17-9-13-8-14-17)16-5-3-10-1-2-11(7-16)15-10;/h8-11,15H,1-7H2;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride has a molecular weight of 285.78 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119634941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).