4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one

C8H13N3OS — CID 104603543

IUPAC4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one
SMILESCC(=O)CC(C)Sc1ncnn1C
InChIInChI=1S/C8H13N3OS/c1-6(12)4-7(2)13-8-9-5-10-11(8)3/h5,7H,4H2,1-3H3
InChIKeyUVWNPQLCEYTIIB-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.27
Rot. Bonds4

About 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one

4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one (PubChem CID 104603543) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one.

Molecular Properties

Compound Name4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one
PubChem CID104603543
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one
SMILESCC(=O)CC(C)Sc1ncnn1C
InChIInChI=1S/C8H13N3OS/c1-6(12)4-7(2)13-8-9-5-10-11(8)3/h5,7H,4H2,1-3H3
InChIKeyUVWNPQLCEYTIIB-UHFFFAOYSA-N
XLogP1.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one with MolForge

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Related Compounds

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 130503293
2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 104603933
N-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86790559
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
CID 104603976
1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 86790582
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine
CID 104604116
4-(2-methylpyrazol-3-yl)pentan-2-one
CID 64719612
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 104599588
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 86790555
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 104603266
1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 104599488

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one?
The IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one (CID 104603543) is 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one.
What is the SMILES notation for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one?
The canonical SMILES for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one is CC(=O)CC(C)Sc1ncnn1C.
What is the InChIKey of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one?
The InChIKey is UVWNPQLCEYTIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-6(12)4-7(2)13-8-9-5-10-11(8)3/h5,7H,4H2,1-3H3.
What are the key properties of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one?
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one has a molecular weight of 199.28 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one is sourced from PubChem (CID 104603543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).