1-(2H-triazol-4-yl)propan-2-one

C5H7N3O — CID 82593618

IUPAC1-(2H-triazol-4-yl)propan-2-one
SMILESCC(=O)Cc1cn[nH]n1
InChIInChI=1S/C5H7N3O/c1-4(9)2-5-3-6-8-7-5/h3H,2H2,1H3,(H,6,7,8)
InChIKeyREVXNXUDQYGQBL-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.06
Rot. Bonds2

About 1-(2H-triazol-4-yl)propan-2-one

1-(2H-triazol-4-yl)propan-2-one (PubChem CID 82593618) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-(2H-triazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(2H-triazol-4-yl)propan-2-one
PubChem CID82593618
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-(2H-triazol-4-yl)propan-2-one
SMILESCC(=O)Cc1cn[nH]n1
InChIInChI=1S/C5H7N3O/c1-4(9)2-5-3-6-8-7-5/h3H,2H2,1H3,(H,6,7,8)
InChIKeyREVXNXUDQYGQBL-UHFFFAOYSA-N
XLogP-0.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-triazol-4-yl)propan-2-one?
The IUPAC name of 1-(2H-triazol-4-yl)propan-2-one (CID 82593618) is 1-(2H-triazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(2H-triazol-4-yl)propan-2-one?
The canonical SMILES for 1-(2H-triazol-4-yl)propan-2-one is CC(=O)Cc1cn[nH]n1.
What is the InChIKey of 1-(2H-triazol-4-yl)propan-2-one?
The InChIKey is REVXNXUDQYGQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-4(9)2-5-3-6-8-7-5/h3H,2H2,1H3,(H,6,7,8).
What are the key properties of 1-(2H-triazol-4-yl)propan-2-one?
1-(2H-triazol-4-yl)propan-2-one has a molecular weight of 125.13 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-triazol-4-yl)propan-2-one is sourced from PubChem (CID 82593618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).