3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

C15H12ClFN4S — CID 6465711

IUPAC3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccc(F)cc2Cl)nnc1-c1cccnc1
InChIInChI=1S/C15H12ClFN4S/c1-21-14(10-3-2-6-18-8-10)19-20-15(21)22-9-11-4-5-12(17)7-13(11)16/h2-8H,9H2,1H3
InChIKeyAKJYSHUZHPLCCU-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.96
Rot. Bonds4

About 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 6465711) has the molecular formula C15H12ClFN4S and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID6465711
Molecular FormulaC15H12ClFN4S
Molecular Weight334.81 g/mol
Exact Mass334.05
IUPAC Name3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccc(F)cc2Cl)nnc1-c1cccnc1
InChIInChI=1S/C15H12ClFN4S/c1-21-14(10-3-2-6-18-8-10)19-20-15(21)22-9-11-4-5-12(17)7-13(11)16/h2-8H,9H2,1H3
InChIKeyAKJYSHUZHPLCCU-UHFFFAOYSA-N
XLogP3.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 29320174
1-(2,4-difluorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366780
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642398
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719154
3-[(2,5-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922171
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
3-[4-(5-chloro-2-methylphenyl)-5-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 42793963
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 134065498
1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 90366811
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 6465711) is 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCc2ccc(F)cc2Cl)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is AKJYSHUZHPLCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4S/c1-21-14(10-3-2-6-18-8-10)19-20-15(21)22-9-11-4-5-12(17)7-13(11)16/h2-8H,9H2,1H3.
What are the key properties of 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 334.81 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 6465711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).