4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one

C14H24N4O — CID 95138262

IUPAC4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCN1CCC[C@H](c2n[nH]c(=O)n2C2CCCCC2)C1
InChIInChI=1S/C14H24N4O/c1-17-9-5-6-11(10-17)13-15-16-14(19)18(13)12-7-3-2-4-8-12/h11-12H,2-10H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyNGOHOUJYXNPKMZ-NSHDSACASA-N
MW264.37 g/mol
LogP1.89
Rot. Bonds2

About 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one

4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95138262) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95138262
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCN1CCC[C@H](c2n[nH]c(=O)n2C2CCCCC2)C1
InChIInChI=1S/C14H24N4O/c1-17-9-5-6-11(10-17)13-15-16-14(19)18(13)12-7-3-2-4-8-12/h11-12H,2-10H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyNGOHOUJYXNPKMZ-NSHDSACASA-N
XLogP1.89
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95138262) is 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is CN1CCC[C@H](c2n[nH]c(=O)n2C2CCCCC2)C1.
What is the InChIKey of 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is NGOHOUJYXNPKMZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N4O/c1-17-9-5-6-11(10-17)13-15-16-14(19)18(13)12-7-3-2-4-8-12/h11-12H,2-10H2,1H3,(H,16,19)/t11-/m0/s1.
What are the key properties of 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 264.37 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95138262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).