propan-2-yl 2H-triazole-4-carboxylate

C6H9N3O2 — CID 12998526

IUPACpropan-2-yl 2H-triazole-4-carboxylate
SMILESCC(C)OC(=O)c1cn[nH]n1
InChIInChI=1S/C6H9N3O2/c1-4(2)11-6(10)5-3-7-9-8-5/h3-4H,1-2H3,(H,7,8,9)
InChIKeyDELZTIPPOHYJRP-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.37
Rot. Bonds2

About propan-2-yl 2H-triazole-4-carboxylate

propan-2-yl 2H-triazole-4-carboxylate (PubChem CID 12998526) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is propan-2-yl 2H-triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2H-triazole-4-carboxylate
PubChem CID12998526
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namepropan-2-yl 2H-triazole-4-carboxylate
SMILESCC(C)OC(=O)c1cn[nH]n1
InChIInChI=1S/C6H9N3O2/c1-4(2)11-6(10)5-3-7-9-8-5/h3-4H,1-2H3,(H,7,8,9)
InChIKeyDELZTIPPOHYJRP-UHFFFAOYSA-N
XLogP0.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2H-triazole-4-carboxylate?
The IUPAC name of propan-2-yl 2H-triazole-4-carboxylate (CID 12998526) is propan-2-yl 2H-triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 2H-triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 2H-triazole-4-carboxylate is CC(C)OC(=O)c1cn[nH]n1.
What is the InChIKey of propan-2-yl 2H-triazole-4-carboxylate?
The InChIKey is DELZTIPPOHYJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4(2)11-6(10)5-3-7-9-8-5/h3-4H,1-2H3,(H,7,8,9).
What are the key properties of propan-2-yl 2H-triazole-4-carboxylate?
propan-2-yl 2H-triazole-4-carboxylate has a molecular weight of 155.16 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2H-triazole-4-carboxylate is sourced from PubChem (CID 12998526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).