[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride

C16H22ClN5O — CID 154891370

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)C1
InChIInChI=1S/C16H21N5O.ClH/c17-8-7-12-2-1-9-21(10-12)16(22)14-5-3-13(4-6-14)15-18-11-19-20-15;/h3-6,11-12H,1-2,7-10,17H2,(H,18,19,20);1H
InChIKeyQWZVZBVUNZUNDS-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.09
Rot. Bonds4

About [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride

[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride (PubChem CID 154891370) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride
PubChem CID154891370
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)C1
InChIInChI=1S/C16H21N5O.ClH/c17-8-7-12-2-1-9-21(10-12)16(22)14-5-3-13(4-6-14)15-18-11-19-20-15;/h3-6,11-12H,1-2,7-10,17H2,(H,18,19,20);1H
InChIKeyQWZVZBVUNZUNDS-UHFFFAOYSA-N
XLogP2.09
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 63766318
[3-(2-aminoethyl)piperidin-1-yl]-(4-bromophenyl)methanone;hydrochloride
CID 120727628
[(3R)-3-(4-fluoroanilino)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95727323
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95727322
[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70752814
[3-(2-aminoethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63765933
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 63767469
[3-(2-aminoethyl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 63765932
[3-(2-aminoethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 63766901
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70753335
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120727734
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride
CID 120727576

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride (CID 154891370) is [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride is Cl.NCCC1CCCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride?
The InChIKey is QWZVZBVUNZUNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.ClH/c17-8-7-12-2-1-9-21(10-12)16(22)14-5-3-13(4-6-14)15-18-11-19-20-15;/h3-6,11-12H,1-2,7-10,17H2,(H,18,19,20);1H.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 154891370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).