1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one

C8H13N3O — CID 130529478

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one
SMILESCCn1ncnc1C(=O)C(C)C
InChIInChI=1S/C8H13N3O/c1-4-11-8(9-5-10-11)7(12)6(2)3/h5-6H,4H2,1-3H3
InChIKeyZFSVGVMVLSHQEU-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.14
Rot. Bonds3

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

1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one (PubChem CID 130529478) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one
PubChem CID130529478
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one
SMILESCCn1ncnc1C(=O)C(C)C
InChIInChI=1S/C8H13N3O/c1-4-11-8(9-5-10-11)7(12)6(2)3/h5-6H,4H2,1-3H3
InChIKeyZFSVGVMVLSHQEU-UHFFFAOYSA-N
XLogP1.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone
CID 130529584
1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one
CID 165348695
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109925
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
(2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate
CID 68531234
(2-ethyl-1,2,4-triazol-3-yl)-(2-methylpyrrolidin-2-yl)methanone
CID 130530173
2-(2-ethyl-1,2,4-triazol-3-yl)propan-2-ol
CID 115012064
acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine
CID 173090839
1-ethyl-5-methyliodanuidyl-1,2,4-triazole
CID 178160647
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate
CID 79472424

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one (CID 130529478) is 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one is CCn1ncnc1C(=O)C(C)C.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one?
The InChIKey is ZFSVGVMVLSHQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-4-11-8(9-5-10-11)7(12)6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one?
1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one has a molecular weight of 167.21 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 130529478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).