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

C10H18N4O2 — CID 178202652

IUPAC3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2C[C@@H](CN)[C@@H](O)C2)n[nH]c1=O
InChIInChI=1S/C10H18N4O2/c1-2-14-9(12-13-10(14)16)6-3-7(5-11)8(15)4-6/h6-8,15H,2-5,11H2,1H3,(H,13,16)/t6-,7+,8+/m1/s1
InChIKeyGYJYZPCNTDWXTJ-CSMHCCOUSA-N
MW226.28 g/mol
LogP-0.60
Rot. Bonds3

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

3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 178202652) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID178202652
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2C[C@@H](CN)[C@@H](O)C2)n[nH]c1=O
InChIInChI=1S/C10H18N4O2/c1-2-14-9(12-13-10(14)16)6-3-7(5-11)8(15)4-6/h6-8,15H,2-5,11H2,1H3,(H,13,16)/t6-,7+,8+/m1/s1
InChIKeyGYJYZPCNTDWXTJ-CSMHCCOUSA-N
XLogP-0.60
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.60
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
3-[[(2-Hydroxycyclopentyl)methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768290
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 178202652) is 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c([C@@H]2C[C@@H](CN)[C@@H](O)C2)n[nH]c1=O.
What is the InChIKey of 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is GYJYZPCNTDWXTJ-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-2-14-9(12-13-10(14)16)6-3-7(5-11)8(15)4-6/h6-8,15H,2-5,11H2,1H3,(H,13,16)/t6-,7+,8+/m1/s1.
What are the key properties of 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 226.28 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 178202652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).