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

C13H14ClN3OS — CID 47152499

IUPAC5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
SMILESCC(=O)CCCSc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN3OS/c1-9(18)3-2-8-19-13-15-12(16-17-13)10-4-6-11(14)7-5-10/h4-7H,2-3,8H2,1H3,(H,15,16,17)
InChIKeyFWYKMKRFFUTREA-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.59
Rot. Bonds6

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

5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one (PubChem CID 47152499) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
PubChem CID47152499
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
SMILESCC(=O)CCCSc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN3OS/c1-9(18)3-2-8-19-13-15-12(16-17-13)10-4-6-11(14)7-5-10/h4-7H,2-3,8H2,1H3,(H,15,16,17)
InChIKeyFWYKMKRFFUTREA-UHFFFAOYSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7818217
4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 7538378
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610146
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31120453
N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 8003988
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1296701
1-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610658

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one?
The IUPAC name of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one (CID 47152499) is 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one is CC(=O)CCCSc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one?
The InChIKey is FWYKMKRFFUTREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9(18)3-2-8-19-13-15-12(16-17-13)10-4-6-11(14)7-5-10/h4-7H,2-3,8H2,1H3,(H,15,16,17).
What are the key properties of 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one?
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one has a molecular weight of 295.80 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one is sourced from PubChem (CID 47152499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).