[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride

C17H23ClN6O3 — CID 119436670

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCCC2C(C)N)nnn1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H22N6O3.ClH/c1-11(18)15-8-3-4-9-21(15)17(24)16-12(2)22(20-19-16)13-6-5-7-14(10-13)23(25)26;/h5-7,10-11,15H,3-4,8-9,18H2,1-2H3;1H
InChIKeyKYUUGBGLXYVKGH-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.25
Rot. Bonds4

About [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 119436670) has the molecular formula C17H23ClN6O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID119436670
Molecular FormulaC17H23ClN6O3
Molecular Weight394.86 g/mol
Exact Mass394.15
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCCC2C(C)N)nnn1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H22N6O3.ClH/c1-11(18)15-8-3-4-9-21(15)17(24)16-12(2)22(20-19-16)13-6-5-7-14(10-13)23(25)26;/h5-7,10-11,15H,3-4,8-9,18H2,1-2H3;1H
InChIKeyKYUUGBGLXYVKGH-UHFFFAOYSA-N
XLogP2.25
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 55890576
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 134038688
6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122114139
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216974
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
[2-(1-aminoethyl)piperidin-1-yl]-(5-methyl-1-quinolin-5-yltriazol-4-yl)methanone;dihydrochloride
CID 119437288
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119397603
methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513691
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride (CID 119436670) is [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride is Cc1c(C(=O)N2CCCCC2C(C)N)nnn1-c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is KYUUGBGLXYVKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3.ClH/c1-11(18)15-8-3-4-9-21(15)17(24)16-12(2)22(20-19-16)13-6-5-7-14(10-13)23(25)26;/h5-7,10-11,15H,3-4,8-9,18H2,1-2H3;1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119436670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).