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

C11H12FN3S — CID 6464901

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2cccc(F)c2)n1C
InChIInChI=1S/C11H12FN3S/c1-8-13-14-11(15(8)2)16-7-9-4-3-5-10(12)6-9/h3-6H,7H2,1-2H3
InChIKeyBMGOMTZXVGLKNO-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.55
Rot. Bonds3

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

3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 6464901) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID6464901
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2cccc(F)c2)n1C
InChIInChI=1S/C11H12FN3S/c1-8-13-14-11(15(8)2)16-7-9-4-3-5-10(12)6-9/h3-6H,7H2,1-2H3
InChIKeyBMGOMTZXVGLKNO-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-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17378024
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine
CID 938500
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazole
CID 21165100
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 63456783
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7237295
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (CID 6464901) is 3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(SCc2cccc(F)c2)n1C.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is BMGOMTZXVGLKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-8-13-14-11(15(8)2)16-7-9-4-3-5-10(12)6-9/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
3-[(3-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-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 6464901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).