4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one

C13H21N3O — CID 50962934

IUPAC4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESC[C@@H](C1CCCCC1)n1c(C2CC2)n[nH]c1=O
InChIInChI=1S/C13H21N3O/c1-9(10-5-3-2-4-6-10)16-12(11-7-8-11)14-15-13(16)17/h9-11H,2-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeySXLHFXJWRNYBID-VIFPVBQESA-N
MW235.33 g/mol
LogP2.59
Rot. Bonds3

About 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one

4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 50962934) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID50962934
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESC[C@@H](C1CCCCC1)n1c(C2CC2)n[nH]c1=O
InChIInChI=1S/C13H21N3O/c1-9(10-5-3-2-4-6-10)16-12(11-7-8-11)14-15-13(16)17/h9-11H,2-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeySXLHFXJWRNYBID-VIFPVBQESA-N
XLogP2.59
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclohexylmethyl)-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50955538
rac-3-(((1R,2R)-2-aminocyclohexyl)methyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 132314029
5-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50953206
5-(((1S,2S)-2-Aminocyclohexyl)methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 132314030
4-cyclohexyl-5-(1-methylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50976975
3-cyclopentyl-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 117764436
5-(2-cyclopropylethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 126689525
5-Cyclohexyl-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345779
4-[(1S)-1-cyclohexylethyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50973166
4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one
CID 50984174
3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81479712
3-(1-aminocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81482185

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one (CID 50962934) is 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one is C[C@@H](C1CCCCC1)n1c(C2CC2)n[nH]c1=O.
What is the InChIKey of 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is SXLHFXJWRNYBID-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(10-5-3-2-4-6-10)16-12(11-7-8-11)14-15-13(16)17/h9-11H,2-8H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one?
4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 235.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-cyclohexylethyl]-3-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50962934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).