3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

C11H12FN3S — CID 2412117

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2F)n1C
InChIInChI=1S/C11H12FN3S/c1-8-13-14-11(15(8)2)16-7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3
InChIKeyOSQDZNOAOMSYEL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.55
Rot. Bonds3

About 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 2412117) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID2412117
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2F)n1C
InChIInChI=1S/C11H12FN3S/c1-8-13-14-11(15(8)2)16-7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3
InChIKeyOSQDZNOAOMSYEL-UHFFFAOYSA-N
XLogP2.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
CID 6957225
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 63486421
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
CID 63537770
N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 851521
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716666
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725630
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
CID 17399209
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
2-[4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 938037

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (CID 2412117) is 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(SCc2ccccc2F)n1C.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is OSQDZNOAOMSYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-8-13-14-11(15(8)2)16-7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 237.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 2412117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).