3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

C6H10N4OS — CID 130685553

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1n[nH]c(N)n1
InChIInChI=1S/C6H10N4OS/c1-3(11)4(2)12-6-8-5(7)9-10-6/h4H,1-2H3,(H3,7,8,9,10)
InChIKeyCQPXLNLKNCTGSH-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.46
Rot. Bonds3

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (PubChem CID 130685553) has the molecular formula C6H10N4OS and a molecular weight of 186.24 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
PubChem CID130685553
Molecular FormulaC6H10N4OS
Molecular Weight186.24 g/mol
Exact Mass186.06
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1n[nH]c(N)n1
InChIInChI=1S/C6H10N4OS/c1-3(11)4(2)12-6-8-5(7)9-10-6/h4H,1-2H3,(H3,7,8,9,10)
InChIKeyCQPXLNLKNCTGSH-UHFFFAOYSA-N
XLogP0.46
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43212635
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8648404
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide
CID 79404938
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide
CID 43243187
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340259
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 40803651
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8010233
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 98605016
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 8010528
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one
CID 2639060
ethyl 5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4817170

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (CID 130685553) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is CC(=O)C(C)Sc1n[nH]c(N)n1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The InChIKey is CQPXLNLKNCTGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4OS/c1-3(11)4(2)12-6-8-5(7)9-10-6/h4H,1-2H3,(H3,7,8,9,10).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one has a molecular weight of 186.24 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 130685553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).