1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one

C16H17N5O2 — CID 158642114

IUPAC1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one
SMILESO=C(CCc1cn(CC2CCO2)nn1)c1n[nH]c2ccccc12
InChIInChI=1S/C16H17N5O2/c22-15(16-13-3-1-2-4-14(13)18-19-16)6-5-11-9-21(20-17-11)10-12-7-8-23-12/h1-4,9,12H,5-8,10H2,(H,18,19)
InChIKeyBGEMNNOYSPNKBP-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.76
Rot. Bonds6

About 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one

1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one (PubChem CID 158642114) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one
PubChem CID158642114
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one
SMILESO=C(CCc1cn(CC2CCO2)nn1)c1n[nH]c2ccccc12
InChIInChI=1S/C16H17N5O2/c22-15(16-13-3-1-2-4-14(13)18-19-16)6-5-11-9-21(20-17-11)10-12-7-8-23-12/h1-4,9,12H,5-8,10H2,(H,18,19)
InChIKeyBGEMNNOYSPNKBP-UHFFFAOYSA-N
XLogP1.76
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one?
The IUPAC name of 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one (CID 158642114) is 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one?
The canonical SMILES for 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one is O=C(CCc1cn(CC2CCO2)nn1)c1n[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one?
The InChIKey is BGEMNNOYSPNKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-15(16-13-3-1-2-4-14(13)18-19-16)6-5-11-9-21(20-17-11)10-12-7-8-23-12/h1-4,9,12H,5-8,10H2,(H,18,19).
What are the key properties of 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one?
1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one has a molecular weight of 311.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one is sourced from PubChem (CID 158642114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).