1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

C22H22N6O2 — CID 68691051

IUPAC1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]ncc3c2)n[nH]1
InChIInChI=1S/C22H22N6O2/c29-20(14-30-17-6-2-1-3-7-17)28-11-5-4-8-19(28)22-24-21(26-27-22)15-9-10-18-16(12-15)13-23-25-18/h1-3,6-7,9-10,12-13,19H,4-5,8,11,14H2,(H,23,25)(H,24,26,27)/t19-/m1/s1
InChIKeyCOIMDOZWRCAOAJ-LJQANCHMSA-N
MW402.46 g/mol
LogP3.48
Rot. Bonds5

About 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 68691051) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID68691051
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]ncc3c2)n[nH]1
InChIInChI=1S/C22H22N6O2/c29-20(14-30-17-6-2-1-3-7-17)28-11-5-4-8-19(28)22-24-21(26-27-22)15-9-10-18-16(12-15)13-23-25-18/h1-3,6-7,9-10,12-13,19H,4-5,8,11,14H2,(H,23,25)(H,24,26,27)/t19-/m1/s1
InChIKeyCOIMDOZWRCAOAJ-LJQANCHMSA-N
XLogP3.48
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (CID 68691051) is 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]ncc3c2)n[nH]1.
What is the InChIKey of 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is COIMDOZWRCAOAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-20(14-30-17-6-2-1-3-7-17)28-11-5-4-8-19(28)22-24-21(26-27-22)15-9-10-18-16(12-15)13-23-25-18/h1-3,6-7,9-10,12-13,19H,4-5,8,11,14H2,(H,23,25)(H,24,26,27)/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 402.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68691051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).