5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride

C10H19ClN4O2 — CID 167994639

IUPAC5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride
SMILESCl.Cn1nc(C2CC(O)C(CN)C2)n(C)c1=O
InChIInChI=1S/C10H18N4O2.ClH/c1-13-9(12-14(2)10(13)16)6-3-7(5-11)8(15)4-6;/h6-8,15H,3-5,11H2,1-2H3;1H
InChIKeyKCZBEVBDSPHVPA-UHFFFAOYSA-N
MW262.74 g/mol
LogP-0.65
Rot. Bonds2

About 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride

5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride (PubChem CID 167994639) has the molecular formula C10H19ClN4O2 and a molecular weight of 262.74 g/mol. Its IUPAC name is 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride
PubChem CID167994639
Molecular FormulaC10H19ClN4O2
Molecular Weight262.74 g/mol
Exact Mass262.12
IUPAC Name5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride
SMILESCl.Cn1nc(C2CC(O)C(CN)C2)n(C)c1=O
InChIInChI=1S/C10H18N4O2.ClH/c1-13-9(12-14(2)10(13)16)6-3-7(5-11)8(15)4-6;/h6-8,15H,3-5,11H2,1-2H3;1H
InChIKeyKCZBEVBDSPHVPA-UHFFFAOYSA-N
XLogP-0.65
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1S,3R,4R)-3-(Aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one;hydrochloride
CID 132327988
3-[(1S,3R,4R)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 132327989
3-[(1S,3R,4R)-3-(Aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 132342293
rac-tert-butyl N-{[(1R,2R,4S)-2-hydroxy-4-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclopentyl]methyl}carbamate
CID 132343968
rac-3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 132351219
5-[(1S,3R,4R)-3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one
CID 132351220
N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4,4-dimethylpent-2-ynamide
CID 132365226
N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-3-methyloxetane-3-carboxamide
CID 132365233
3-(cyclopropylmethoxy)-N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]propanamide
CID 132365245
N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-2-propan-2-yloxyacetamide
CID 132365248
5-[(1S,3R,4R)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
CID 132400813
2-Chloro-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)cyclopentyl]methyl]acetamide
CID 146094475

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride (CID 167994639) is 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride is Cl.Cn1nc(C2CC(O)C(CN)C2)n(C)c1=O.
What is the InChIKey of 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is KCZBEVBDSPHVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2.ClH/c1-13-9(12-14(2)10(13)16)6-3-7(5-11)8(15)4-6;/h6-8,15H,3-5,11H2,1-2H3;1H.
What are the key properties of 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride?
5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 262.74 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 167994639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).