(3S)-3-(1,2,4-triazol-1-yl)butan-2-one

C6H9N3O — CID 1486533

IUPAC(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)[C@H](C)n1cncn1
InChIInChI=1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3/t5-/m0/s1
InChIKeyLFAGOYHWDZARPP-YFKPBYRVSA-N
MW139.16 g/mol
LogP0.43
Rot. Bonds2

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

(3S)-3-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 1486533) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is (3S)-3-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID1486533
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)[C@H](C)n1cncn1
InChIInChI=1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3/t5-/m0/s1
InChIKeyLFAGOYHWDZARPP-YFKPBYRVSA-N
XLogP0.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
CID 2783857
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 78972744
(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 1486549
(2R)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 94069814
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one (CID 1486533) is (3S)-3-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for (3S)-3-(1,2,4-triazol-1-yl)butan-2-one is CC(=O)[C@H](C)n1cncn1.
What is the InChIKey of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is LFAGOYHWDZARPP-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 139.16 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 1486533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).