[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone

C14H10ClN3O2S — CID 828535

IUPAC[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1
InChIInChI=1S/C14H10ClN3O2S/c1-21-14-16-12(9-4-6-10(15)7-5-9)17-18(14)13(19)11-3-2-8-20-11/h2-8H,1H3
InChIKeyLPHQKRKEXZBEJK-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.60
Rot. Bonds3

About [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone

[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (PubChem CID 828535) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
PubChem CID828535
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1
InChIInChI=1S/C14H10ClN3O2S/c1-21-14-16-12(9-4-6-10(15)7-5-9)17-18(14)13(19)11-3-2-8-20-11/h2-8H,1H3
InChIKeyLPHQKRKEXZBEJK-UHFFFAOYSA-N
XLogP3.60
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(Furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 977140
6-(2-chlorophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3722444
(2-Chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
CID 3586642
1-(2-furoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 828537
Furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
CID 977002
[3-(Furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 1088428
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3586644
1-(4-Chlorobenzoyl)-N-[(furan-2-YL)methyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 15991334
1-(2-furoyl)-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 828569
1-(2-chlorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828593
5-(benzylthio)-3-(2-furyl)-1-propionyl-1H-1,2,4-triazole
CID 976504
1-(2-furoyl)-3-(4-methoxyphenyl)-5-(methylthio)-1H-1,2,4-triazole
CID 976556

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (CID 828535) is [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1.
What is the InChIKey of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is LPHQKRKEXZBEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c1-21-14-16-12(9-4-6-10(15)7-5-9)17-18(14)13(19)11-3-2-8-20-11/h2-8H,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 319.77 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 828535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).