[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate

C18H19N5O2 — CID 97318897

IUPAC[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
SMILESO=C(O[C@H](Cn1cncn1)c1ccccc1)[C@@H]1CCc2cn[nH]c2C1
InChIInChI=1S/C18H19N5O2/c24-18(14-6-7-15-9-20-22-16(15)8-14)25-17(10-23-12-19-11-21-23)13-4-2-1-3-5-13/h1-5,9,11-12,14,17H,6-8,10H2,(H,20,22)/t14-,17-/m1/s1
InChIKeyZACGBJZJZQMOSR-RHSMWYFYSA-N
MW337.38 g/mol
LogP2.09
Rot. Bonds5

About [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate

[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate (PubChem CID 97318897) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
PubChem CID97318897
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
SMILESO=C(O[C@H](Cn1cncn1)c1ccccc1)[C@@H]1CCc2cn[nH]c2C1
InChIInChI=1S/C18H19N5O2/c24-18(14-6-7-15-9-20-22-16(15)8-14)25-17(10-23-12-19-11-21-23)13-4-2-1-3-5-13/h1-5,9,11-12,14,17H,6-8,10H2,(H,20,22)/t14-,17-/m1/s1
InChIKeyZACGBJZJZQMOSR-RHSMWYFYSA-N
XLogP2.09
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
The IUPAC name of [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate (CID 97318897) is [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate.
What is the SMILES notation for [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
The canonical SMILES for [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate is O=C(O[C@H](Cn1cncn1)c1ccccc1)[C@@H]1CCc2cn[nH]c2C1.
What is the InChIKey of [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
The InChIKey is ZACGBJZJZQMOSR-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H19N5O2/c24-18(14-6-7-15-9-20-22-16(15)8-14)25-17(10-23-12-19-11-21-23)13-4-2-1-3-5-13/h1-5,9,11-12,14,17H,6-8,10H2,(H,20,22)/t14-,17-/m1/s1.
What are the key properties of [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] (6R)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate is sourced from PubChem (CID 97318897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).