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

C14H16ClN3OS — CID 134039951

IUPAC5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
SMILESCC(=O)CCCSc1nncn1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-10-5-6-12(8-13(10)15)18-9-16-17-14(18)20-7-3-4-11(2)19/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyTYLXHXJXVHLALT-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.69
Rot. Bonds6

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

5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one (PubChem CID 134039951) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one.

Molecular Properties

Compound Name5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
PubChem CID134039951
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
SMILESCC(=O)CCCSc1nncn1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-10-5-6-12(8-13(10)15)18-9-16-17-14(18)20-7-3-4-11(2)19/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyTYLXHXJXVHLALT-UHFFFAOYSA-N
XLogP3.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.69
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

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole
CID 55391537
N-(5-chloro-2-methylphenyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583356
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 40583352
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40583395
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylpentyl)acetamide
CID 33077316
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 41426707
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 31679905

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one?
The IUPAC name of 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one (CID 134039951) is 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one.
What is the SMILES notation for 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one?
The canonical SMILES for 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one is CC(=O)CCCSc1nncn1-c1ccc(C)c(Cl)c1.
What is the InChIKey of 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one?
The InChIKey is TYLXHXJXVHLALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-10-5-6-12(8-13(10)15)18-9-16-17-14(18)20-7-3-4-11(2)19/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one?
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one has a molecular weight of 309.82 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one is sourced from PubChem (CID 134039951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).