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

C13H15N3OS — CID 43413515

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
SMILESCn1cnnc1SCCCC(=O)c1ccccc1
InChIInChI=1S/C13H15N3OS/c1-16-10-14-15-13(16)18-9-5-8-12(17)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyDKNORGPNNNEICX-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.57
Rot. Bonds6

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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one (PubChem CID 43413515) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
PubChem CID43413515
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
SMILESCn1cnnc1SCCCC(=O)c1ccccc1
InChIInChI=1S/C13H15N3OS/c1-16-10-14-15-13(16)18-9-5-8-12(17)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyDKNORGPNNNEICX-UHFFFAOYSA-N
XLogP2.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 55321628
2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 106807369
N-(2-benzoylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2521602
3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964
1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one
CID 43413986
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 7866650
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one
CID 16506211
methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
CID 116694621
(Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
CID 27101086

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one (CID 43413515) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one is Cn1cnnc1SCCCC(=O)c1ccccc1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one?
The InChIKey is DKNORGPNNNEICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-16-10-14-15-13(16)18-9-5-8-12(17)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one has a molecular weight of 261.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 43413515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).