3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

C15H18N4O2 — CID 136729315

IUPAC3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H]1CN(C(=O)c2n[nH]c(=O)[nH]2)CC[C@H]1c1ccccc1
InChIInChI=1S/C15H18N4O2/c1-10-9-19(14(20)13-16-15(21)18-17-13)8-7-12(10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H2,16,17,18,21)/t10-,12-/m1/s1
InChIKeyRFZBITUGGHESPU-ZYHUDNBSSA-N
MW286.33 g/mol
LogP1.36
Rot. Bonds2

About 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136729315) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136729315
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H]1CN(C(=O)c2n[nH]c(=O)[nH]2)CC[C@H]1c1ccccc1
InChIInChI=1S/C15H18N4O2/c1-10-9-19(14(20)13-16-15(21)18-17-13)8-7-12(10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H2,16,17,18,21)/t10-,12-/m1/s1
InChIKeyRFZBITUGGHESPU-ZYHUDNBSSA-N
XLogP1.36
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136729315) is 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is C[C@@H]1CN(C(=O)c2n[nH]c(=O)[nH]2)CC[C@H]1c1ccccc1.
What is the InChIKey of 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RFZBITUGGHESPU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10-9-19(14(20)13-16-15(21)18-17-13)8-7-12(10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H2,16,17,18,21)/t10-,12-/m1/s1.
What are the key properties of 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 286.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-methyl-4-phenylpiperidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136729315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).