1-(1H-1,2,4-triazol-5-yl)pentan-1-one

C7H11N3O — CID 65363044

IUPAC1-(1H-1,2,4-triazol-5-yl)pentan-1-one
SMILESCCCCC(=O)c1ncn[nH]1
InChIInChI=1S/C7H11N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyZMXKXDUDSPXKGT-UHFFFAOYSA-N
MW153.19 g/mol
LogP1.18
Rot. Bonds4

About 1-(1H-1,2,4-triazol-5-yl)pentan-1-one

1-(1H-1,2,4-triazol-5-yl)pentan-1-one (PubChem CID 65363044) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)pentan-1-one
PubChem CID65363044
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name1-(1H-1,2,4-triazol-5-yl)pentan-1-one
SMILESCCCCC(=O)c1ncn[nH]1
InChIInChI=1S/C7H11N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyZMXKXDUDSPXKGT-UHFFFAOYSA-N
XLogP1.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)pentan-1-one (CID 65363044) is 1-(1H-1,2,4-triazol-5-yl)pentan-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)pentan-1-one is CCCCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The InChIKey is ZMXKXDUDSPXKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h5H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
1-(1H-1,2,4-triazol-5-yl)pentan-1-one has a molecular weight of 153.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)pentan-1-one is sourced from PubChem (CID 65363044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).