5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole

C18H14FN5S2 — CID 141309638

IUPAC5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole
SMILESCc1nnsc1-c1nnc(SCc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C18H14FN5S2/c1-12-16(26-23-20-12)17-21-22-18(24(17)15-8-3-2-4-9-15)25-11-13-6-5-7-14(19)10-13/h2-10H,11H2,1H3
InChIKeyPCHWKLHZLWXNSX-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.53
Rot. Bonds5

About 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole

5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole (PubChem CID 141309638) has the molecular formula C18H14FN5S2 and a molecular weight of 383.48 g/mol. Its IUPAC name is 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole.

Molecular Properties

Compound Name5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole
PubChem CID141309638
Molecular FormulaC18H14FN5S2
Molecular Weight383.48 g/mol
Exact Mass383.07
IUPAC Name5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole
SMILESCc1nnsc1-c1nnc(SCc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C18H14FN5S2/c1-12-16(26-23-20-12)17-21-22-18(24(17)15-8-3-2-4-9-15)25-11-13-6-5-7-14(19)10-13/h2-10H,11H2,1H3
InChIKeyPCHWKLHZLWXNSX-UHFFFAOYSA-N
XLogP4.53
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-5-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)thiadiazole
CID 54397147
5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole
CID 57456532
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The IUPAC name of 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole (CID 141309638) is 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole.
What is the SMILES notation for 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The canonical SMILES for 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole is Cc1nnsc1-c1nnc(SCc2cccc(F)c2)n1-c1ccccc1.
What is the InChIKey of 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The InChIKey is PCHWKLHZLWXNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5S2/c1-12-16(26-23-20-12)17-21-22-18(24(17)15-8-3-2-4-9-15)25-11-13-6-5-7-14(19)10-13/h2-10H,11H2,1H3.
What are the key properties of 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole?
5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole has a molecular weight of 383.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole is sourced from PubChem (CID 141309638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).