1-(1,2,4-triazol-1-yl)pentan-3-one

C7H11N3O — CID 12591959

IUPAC1-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCCC(=O)CCn1cncn1
InChIInChI=1S/C7H11N3O/c1-2-7(11)3-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3
InChIKeyXGCMVEAJUKPFLI-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.65
Rot. Bonds4

About 1-(1,2,4-triazol-1-yl)pentan-3-one

1-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 12591959) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID12591959
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name1-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCCC(=O)CCn1cncn1
InChIInChI=1S/C7H11N3O/c1-2-7(11)3-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3
InChIKeyXGCMVEAJUKPFLI-UHFFFAOYSA-N
XLogP0.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 100877
4-(3-Nitro-1H-1,2,4-triazol-1-yl)-2-butanone
CID 3733887
1-pentyl-1H-1,2,4-triazole
CID 14267422
4-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 3825696
1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 18509001
1-(1H-1,2,4-triazol-1-yl)propan-2-one
CID 12881676
1-(1H-1,2,4-Triazol-1-yl)acetone hydrochloride
CID 53444375
3-(1H-1,2,4-triazol-1-yl)cyclobutan-1-one hydrochloride
CID 145913227
3-(1,2,4-Triazol-1-yl)cyclopentan-1-one
CID 24949206
4-(1H-1,2,3,4-tetrazol-1-yl)butan-2-one
CID 54042944
2,2-Difluoro-4-(1,2,4-triazol-1-yl)pentan-3-one
CID 54386914
4-Fluoro-3,3-dimethyl-4-(1,2,4-triazol-1-yl)butan-2-one
CID 70600220

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-(1,2,4-triazol-1-yl)pentan-3-one (CID 12591959) is 1-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)pentan-3-one is CCC(=O)CCn1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is XGCMVEAJUKPFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-2-7(11)3-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)pentan-3-one?
1-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 153.19 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 12591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).