[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride

C17H24ClN5O — CID 119518752

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2cc(C(=O)N3CCC(C(C)N)CC3)nn2)c1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-12-4-3-5-15(10-12)22-11-16(19-20-22)17(23)21-8-6-14(7-9-21)13(2)18;/h3-5,10-11,13-14H,6-9,18H2,1-2H3;1H
InChIKeyYLJUAUXPDAVBHO-UHFFFAOYSA-N
MW349.87 g/mol
LogP2.20
Rot. Bonds3

About [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 119518752) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID119518752
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2cc(C(=O)N3CCC(C(C)N)CC3)nn2)c1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-12-4-3-5-15(10-12)22-11-16(19-20-22)17(23)21-8-6-14(7-9-21)13(2)18;/h3-5,10-11,13-14H,6-9,18H2,1-2H3;1H
InChIKeyYLJUAUXPDAVBHO-UHFFFAOYSA-N
XLogP2.20
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119594665
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690820
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
(4-aminopiperidin-1-yl)-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
CID 53489698
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119518136
[4-(1-aminoethyl)piperidin-1-yl]-(5-methyl-1-phenylpyrazol-3-yl)methanone;hydrochloride
CID 119518631
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (CID 119518752) is [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is Cc1cccc(-n2cc(C(=O)N3CCC(C(C)N)CC3)nn2)c1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is YLJUAUXPDAVBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.ClH/c1-12-4-3-5-15(10-12)22-11-16(19-20-22)17(23)21-8-6-14(7-9-21)13(2)18;/h3-5,10-11,13-14H,6-9,18H2,1-2H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 349.87 g/mol, XLogP of 2.20, 3 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]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119518752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).