1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole

C12H17N5O — CID 168850690

IUPAC1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole
SMILESCC(C)n1ccc(-c2cn([C@@H]3CCOC3)nn2)n1
InChIInChI=1S/C12H17N5O/c1-9(2)16-5-3-11(14-16)12-7-17(15-13-12)10-4-6-18-8-10/h3,5,7,9-10H,4,6,8H2,1-2H3/t10-/m1/s1
InChIKeyVGIPDXZTEORVCQ-SNVBAGLBSA-N
MW247.30 g/mol
LogP1.68
Rot. Bonds3

About 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole

1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole (PubChem CID 168850690) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole.

Molecular Properties

Compound Name1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole
PubChem CID168850690
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole
SMILESCC(C)n1ccc(-c2cn([C@@H]3CCOC3)nn2)n1
InChIInChI=1S/C12H17N5O/c1-9(2)16-5-3-11(14-16)12-7-17(15-13-12)10-4-6-18-8-10/h3,5,7,9-10H,4,6,8H2,1-2H3/t10-/m1/s1
InChIKeyVGIPDXZTEORVCQ-SNVBAGLBSA-N
XLogP1.68
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The IUPAC name of 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole (CID 168850690) is 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole.
What is the SMILES notation for 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The canonical SMILES for 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole is CC(C)n1ccc(-c2cn([C@@H]3CCOC3)nn2)n1.
What is the InChIKey of 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole?
The InChIKey is VGIPDXZTEORVCQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N5O/c1-9(2)16-5-3-11(14-16)12-7-17(15-13-12)10-4-6-18-8-10/h3,5,7,9-10H,4,6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole?
1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole has a molecular weight of 247.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-oxolan-3-yl]-4-(1-propan-2-ylpyrazol-3-yl)triazole is sourced from PubChem (CID 168850690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).