3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole

C17H15ClFN3S — CID 16514184

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(C)nnc2SCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H15ClFN3S/c1-11-4-3-5-15(8-11)22-12(2)20-21-17(22)23-10-13-6-7-14(19)9-16(13)18/h3-9H,10H2,1-2H3
InChIKeyCKKQWUANCAFBNJ-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.97
Rot. Bonds4

About 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 16514184) has the molecular formula C17H15ClFN3S and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID16514184
Molecular FormulaC17H15ClFN3S
Molecular Weight347.85 g/mol
Exact Mass347.07
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(C)nnc2SCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H15ClFN3S/c1-11-4-3-5-15(8-11)22-12(2)20-21-17(22)23-10-13-6-7-14(19)9-16(13)18/h3-9H,10H2,1-2H3
InChIKeyCKKQWUANCAFBNJ-UHFFFAOYSA-N
XLogP4.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 4823521
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 9458418
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-methyl-1,2,4-triazole
CID 126112402
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16577944
3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole
CID 142257279
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole
CID 7112553
3-cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 42799265
N-(5-chloro-2-fluorophenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514137
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
CID 6957225

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole (CID 16514184) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2c(C)nnc2SCc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is CKKQWUANCAFBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3S/c1-11-4-3-5-15(8-11)22-12(2)20-21-17(22)23-10-13-6-7-14(19)9-16(13)18/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 347.85 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 16514184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).