3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one

C11H20N4O — CID 164637395

IUPAC3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESC[C@H](NC1CCCCC1)c1n[nH]c(=O)n1C
InChIInChI=1S/C11H20N4O/c1-8(10-13-14-11(16)15(10)2)12-9-6-4-3-5-7-9/h8-9,12H,3-7H2,1-2H3,(H,14,16)/t8-/m0/s1
InChIKeyHOHMLSBLOOEQEA-QMMMGPOBSA-N
MW224.31 g/mol
LogP1.09
Rot. Bonds3

About 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 164637395) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID164637395
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESC[C@H](NC1CCCCC1)c1n[nH]c(=O)n1C
InChIInChI=1S/C11H20N4O/c1-8(10-13-14-11(16)15(10)2)12-9-6-4-3-5-7-9/h8-9,12H,3-7H2,1-2H3,(H,14,16)/t8-/m0/s1
InChIKeyHOHMLSBLOOEQEA-QMMMGPOBSA-N
XLogP1.09
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclohexyl-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197888
N-Cyclohexyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197869
3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655003
3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655096
3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655211
3-piperidin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 113463079
5-(2-aminoethyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50948622
3-(1-aminopropyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 102654945
Ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 142818980
2-[2-(Pentan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55156305
2-[2-(Propylamino)pentyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55157646
2-[2-(Ethylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55157647

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 164637395) is 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one is C[C@H](NC1CCCCC1)c1n[nH]c(=O)n1C.
What is the InChIKey of 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is HOHMLSBLOOEQEA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(10-13-14-11(16)15(10)2)12-9-6-4-3-5-7-9/h8-9,12H,3-7H2,1-2H3,(H,14,16)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 224.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 164637395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).