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

C17H15ClFN3S — CID 134065498

IUPAC3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3ccc(Cl)cc3F)n2C)c1
InChIInChI=1S/C17H15ClFN3S/c1-11-4-3-5-12(8-11)16-20-21-17(22(16)2)23-10-13-6-7-14(18)9-15(13)19/h3-9H,10H2,1-2H3
InChIKeyTUZMDTFGZZEJPC-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.88
Rot. Bonds4

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

3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (PubChem CID 134065498) has the molecular formula C17H15ClFN3S and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
PubChem CID134065498
Molecular FormulaC17H15ClFN3S
Molecular Weight347.85 g/mol
Exact Mass347.07
IUPAC Name3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3ccc(Cl)cc3F)n2C)c1
InChIInChI=1S/C17H15ClFN3S/c1-11-4-3-5-12(8-11)16-20-21-17(22(16)2)23-10-13-6-7-14(18)9-15(13)19/h3-9H,10H2,1-2H3
InChIKeyTUZMDTFGZZEJPC-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 2113182
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 6465711
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2099726
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
7-chloro-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18203355
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729080

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (CID 134065498) is 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(SCc3ccc(Cl)cc3F)n2C)c1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is TUZMDTFGZZEJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3S/c1-11-4-3-5-12(8-11)16-20-21-17(22(16)2)23-10-13-6-7-14(18)9-15(13)19/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 347.85 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 134065498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).