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

C11H19N3O — CID 50973166

IUPAC4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1[C@@H](C)C1CCCCC1
InChIInChI=1S/C11H19N3O/c1-8(10-6-4-3-5-7-10)14-9(2)12-13-11(14)15/h8,10H,3-7H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyVKFOBBBUNRTAGJ-QMMMGPOBSA-N
MW209.29 g/mol
LogP2.02
Rot. Bonds2

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

4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 50973166) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID50973166
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1[C@@H](C)C1CCCCC1
InChIInChI=1S/C11H19N3O/c1-8(10-6-4-3-5-7-10)14-9(2)12-13-11(14)15/h8,10H,3-7H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyVKFOBBBUNRTAGJ-QMMMGPOBSA-N
XLogP2.02
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 50973166) is 4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1[C@@H](C)C1CCCCC1.
What is the InChIKey of 4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is VKFOBBBUNRTAGJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O/c1-8(10-6-4-3-5-7-10)14-9(2)12-13-11(14)15/h8,10H,3-7H2,1-2H3,(H,13,15)/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[(1S)-1-cyclohexylethyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 209.29 g/mol, XLogP of 2.02, 2 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50973166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).