1-(1,2,4-triazol-1-yl)hexan-2-one

C8H13N3O — CID 14223066

IUPAC1-(1,2,4-triazol-1-yl)hexan-2-one
SMILESCCCCC(=O)Cn1cncn1
InChIInChI=1S/C8H13N3O/c1-2-3-4-8(12)5-11-7-9-6-10-11/h6-7H,2-5H2,1H3
InChIKeyREOXHSPTNIINLA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.04
Rot. Bonds5

About 1-(1,2,4-triazol-1-yl)hexan-2-one

1-(1,2,4-triazol-1-yl)hexan-2-one (PubChem CID 14223066) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)hexan-2-one.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)hexan-2-one
PubChem CID14223066
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-(1,2,4-triazol-1-yl)hexan-2-one
SMILESCCCCC(=O)Cn1cncn1
InChIInChI=1S/C8H13N3O/c1-2-3-4-8(12)5-11-7-9-6-10-11/h6-7H,2-5H2,1H3
InChIKeyREOXHSPTNIINLA-UHFFFAOYSA-N
XLogP1.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.04
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-(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-fluoro-1-(1H-1,2,4-triazol-1-yl)-3,3-dimethyl-2-butanone
CID 13021647
1-(1H-1,2,4-Triazol-1-yl)acetone hydrochloride
CID 53444375
3-(1,2,4-Triazol-1-yl)cyclopentan-1-one
CID 24949206
3-(1H-1,2,4-triazol-1-yl)cyclohexan-1-one
CID 79618100
4-Fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 12769539
2,2-Difluoro-4-(1,2,4-triazol-1-yl)pentan-3-one
CID 54386914
3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 538189
3-Azido-1,2,4-triazol-1-ylbutan-3-one
CID 12189777

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)hexan-2-one?
The IUPAC name of 1-(1,2,4-triazol-1-yl)hexan-2-one (CID 14223066) is 1-(1,2,4-triazol-1-yl)hexan-2-one.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)hexan-2-one?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)hexan-2-one is CCCCC(=O)Cn1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)hexan-2-one?
The InChIKey is REOXHSPTNIINLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-3-4-8(12)5-11-7-9-6-10-11/h6-7H,2-5H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)hexan-2-one?
1-(1,2,4-triazol-1-yl)hexan-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.04, 5 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)hexan-2-one is sourced from PubChem (CID 14223066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).