3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one

C9H16N4O2 — CID 167994644

IUPAC3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C2CC(O)C(CN)C2)n[nH]c1=O
InChIInChI=1S/C9H16N4O2/c1-13-8(11-12-9(13)15)5-2-6(4-10)7(14)3-5/h5-7,14H,2-4,10H2,1H3,(H,12,15)
InChIKeyOYAMDBGGJFLRSB-UHFFFAOYSA-N
MW212.25 g/mol
LogP-1.08
Rot. Bonds2

About 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 167994644) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID167994644
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C2CC(O)C(CN)C2)n[nH]c1=O
InChIInChI=1S/C9H16N4O2/c1-13-8(11-12-9(13)15)5-2-6(4-10)7(14)3-5/h5-7,14H,2-4,10H2,1H3,(H,12,15)
InChIKeyOYAMDBGGJFLRSB-UHFFFAOYSA-N
XLogP-1.08
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
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
N-[[(1S,2S,4R)-2-hydroxy-4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)cyclopentyl]methyl]acetamide
CID 146153021
N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide
CID 154768155
5-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride
CID 162367952

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 167994644) is 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(C2CC(O)C(CN)C2)n[nH]c1=O.
What is the InChIKey of 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OYAMDBGGJFLRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-13-8(11-12-9(13)15)5-2-6(4-10)7(14)3-5/h5-7,14H,2-4,10H2,1H3,(H,12,15).
What are the key properties of 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 212.25 g/mol, XLogP of -1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-4-hydroxycyclopentyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 167994644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).