1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole

C16H13FN4S — CID 21226819

IUPAC1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCn1c2ccccc2n2c(SCc3ccc(F)cc3)nnc12
InChIInChI=1S/C16H13FN4S/c1-20-13-4-2-3-5-14(13)21-15(20)18-19-16(21)22-10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeyILBOFHWHKMKFQI-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.65
Rot. Bonds3

About 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole

1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 21226819) has the molecular formula C16H13FN4S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID21226819
Molecular FormulaC16H13FN4S
Molecular Weight312.37 g/mol
Exact Mass312.08
IUPAC Name1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCn1c2ccccc2n2c(SCc3ccc(F)cc3)nnc12
InChIInChI=1S/C16H13FN4S/c1-20-13-4-2-3-5-14(13)21-15(20)18-19-16(21)22-10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeyILBOFHWHKMKFQI-UHFFFAOYSA-N
XLogP3.65
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226813
1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773030
1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773107
1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773032
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
CID 21226849
1-benzylsulfanyl-7-fluoro-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773988
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
1-benzylsulfanyl-4-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2772934
12-[(4-fluorophenyl)methylsulfanyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770394

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole (CID 21226819) is 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole is Cn1c2ccccc2n2c(SCc3ccc(F)cc3)nnc12.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is ILBOFHWHKMKFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4S/c1-20-13-4-2-3-5-14(13)21-15(20)18-19-16(21)22-10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole?
1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 312.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 21226819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).