N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide

C16H24N4O3 — CID 154768155

IUPACN-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide
SMILESCC(C)C#CC(=O)NC[C@H]1C[C@H](c2nn(C)c(=O)n2C)C[C@H]1O
InChIInChI=1S/C16H24N4O3/c1-10(2)5-6-14(22)17-9-12-7-11(8-13(12)21)15-18-20(4)16(23)19(15)3/h10-13,21H,7-9H2,1-4H3,(H,17,22)/t11-,12+,13+/m0/s1
InChIKeyXPNIWPIRIYDKSN-YNEHKIRRSA-N
MW320.39 g/mol
LogP-0.25
Rot. Bonds3

About N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide

N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide (PubChem CID 154768155) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide
PubChem CID154768155
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC NameN-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide
SMILESCC(C)C#CC(=O)NC[C@H]1C[C@H](c2nn(C)c(=O)n2C)C[C@H]1O
InChIInChI=1S/C16H24N4O3/c1-10(2)5-6-14(22)17-9-12-7-11(8-13(12)21)15-18-20(4)16(23)19(15)3/h10-13,21H,7-9H2,1-4H3,(H,17,22)/t11-,12+,13+/m0/s1
InChIKeyXPNIWPIRIYDKSN-YNEHKIRRSA-N
XLogP-0.25
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-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]-2-[1-(methoxymethyl)cyclopropyl]acetamide
CID 132365223
N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-2-(2-methylbutan-2-yloxy)acetamide
CID 132365225
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]-2-(1-methoxycyclobutyl)acetamide
CID 132365230
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
N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
CID 132365234
2,2-dicyclopropyl-N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]acetamide
CID 132365237

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide?
The IUPAC name of 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) is N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide.
What is the SMILES notation for N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide?
The canonical SMILES for N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide is CC(C)C#CC(=O)NC[C@H]1C[C@H](c2nn(C)c(=O)n2C)C[C@H]1O.
What is the InChIKey of N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide?
The InChIKey is XPNIWPIRIYDKSN-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-10(2)5-6-14(22)17-9-12-7-11(8-13(12)21)15-18-20(4)16(23)19(15)3/h10-13,21H,7-9H2,1-4H3,(H,17,22)/t11-,12+,13+/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide?
N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide has a molecular weight of 320.39 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-4-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-2-hydroxycyclopentyl]methyl]-4-methylpent-2-ynamide is sourced from PubChem (CID 154768155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).