(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride

C17H24ClN5O — CID 120815859

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1ccc(-n2cc(C(=O)N3CCC(N)C(C)(C)C3)nn2)cc1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-12-4-6-13(7-5-12)22-10-14(19-20-22)16(23)21-9-8-15(18)17(2,3)11-21;/h4-7,10,15H,8-9,11,18H2,1-3H3;1H
InChIKeyFKSNUUBZHLFSBJ-UHFFFAOYSA-N
MW349.87 g/mol
LogP2.20
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 120815859) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID120815859
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1ccc(-n2cc(C(=O)N3CCC(N)C(C)(C)C3)nn2)cc1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-12-4-6-13(7-5-12)22-10-14(19-20-22)16(23)21-9-8-15(18)17(2,3)11-21;/h4-7,10,15H,8-9,11,18H2,1-3H3;1H
InChIKeyFKSNUUBZHLFSBJ-UHFFFAOYSA-N
XLogP2.20
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)triazol-4-yl]methanone;hydrochloride
CID 120816567
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 120820021
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119662115
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120818431
[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124574837
(4-aminopiperidin-1-yl)-[1-(4-fluorophenyl)triazol-4-yl]methanone
CID 53491083
(4-aminopiperidin-1-yl)-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
CID 53489698
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 120820092
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 120820264
(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683939

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride (CID 120815859) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride is Cc1ccc(-n2cc(C(=O)N3CCC(N)C(C)(C)C3)nn2)cc1.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is FKSNUUBZHLFSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.ClH/c1-12-4-6-13(7-5-12)22-10-14(19-20-22)16(23)21-9-8-15(18)17(2,3)11-21;/h4-7,10,15H,8-9,11,18H2,1-3H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 349.87 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120815859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).