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

C17H24ClN5O — CID 119594665

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2cc(C(=O)N3CCCC(C(C)N)C3)nn2)c1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-12-5-3-7-15(9-12)22-11-16(19-20-22)17(23)21-8-4-6-14(10-21)13(2)18;/h3,5,7,9,11,13-14H,4,6,8,10,18H2,1-2H3;1H
InChIKeyRCRBNHVGZJSOSF-UHFFFAOYSA-N
MW349.87 g/mol
LogP2.20
Rot. Bonds3

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

[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 119594665) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID119594665
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2cc(C(=O)N3CCCC(C(C)N)C3)nn2)c1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-12-5-3-7-15(9-12)22-11-16(19-20-22)17(23)21-8-4-6-14(10-21)13(2)18;/h3,5,7,9,11,13-14H,4,6,8,10,18H2,1-2H3;1H
InChIKeyRCRBNHVGZJSOSF-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

[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119518752
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[(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
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119593032
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 125135425
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 124689004
1-(3-methylphenyl)-4-(1-pyrrolidin-1-ylethenyl)triazole
CID 139421999
(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119380584

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (CID 119594665) is [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is Cc1cccc(-n2cc(C(=O)N3CCCC(C(C)N)C3)nn2)c1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is RCRBNHVGZJSOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.ClH/c1-12-5-3-7-15(9-12)22-11-16(19-20-22)17(23)21-8-4-6-14(10-21)13(2)18;/h3,5,7,9,11,13-14H,4,6,8,10,18H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
[3-(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 [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119594665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).