[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride

C17H24ClN5O — CID 119520428

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2ccccc2Cn2cncn2)CC1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-13(18)14-6-8-21(9-7-14)17(23)16-5-3-2-4-15(16)10-22-12-19-11-20-22;/h2-5,11-14H,6-10,18H2,1H3;1H
InChIKeyQVZFNIZUWZQPKR-UHFFFAOYSA-N
MW349.87 g/mol
LogP1.95
Rot. Bonds4

About [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride (PubChem CID 119520428) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
PubChem CID119520428
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2ccccc2Cn2cncn2)CC1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-13(18)14-6-8-21(9-7-14)17(23)16-5-3-2-4-15(16)10-22-12-19-11-20-22;/h2-5,11-14H,6-10,18H2,1H3;1H
InChIKeyQVZFNIZUWZQPKR-UHFFFAOYSA-N
XLogP1.95
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46968592
(4-pyridin-3-yloxypiperidin-1-yl)-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46957220
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
CID 120744051
1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166191718
[2-(2-aminoethyl)phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495362
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 71926365
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345026
N-[2-[4-(1-aminoethyl)piperidine-1-carbonyl]phenyl]ethanesulfonamide;hydrochloride
CID 119520283
[4-(1-aminoethyl)piperidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 119519261
N-(3-amino-4-methylpentyl)-N-methyl-2-(1,2,4-triazol-1-ylmethyl)benzamide
CID 119660814
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242
2-[methyl-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]propanoic acid
CID 119359245

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride (CID 119520428) is [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride is CC(N)C1CCN(C(=O)c2ccccc2Cn2cncn2)CC1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?
The InChIKey is QVZFNIZUWZQPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.ClH/c1-13(18)14-6-8-21(9-7-14)17(23)16-5-3-2-4-15(16)10-22-12-19-11-20-22;/h2-5,11-14H,6-10,18H2,1H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 349.87 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119520428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).