3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine

C19H17FN6OS — CID 43075409

IUPAC3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(Cc2ccc(F)cc2)nnc1SCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C19H17FN6OS/c20-15-8-6-14(7-9-15)11-17-23-24-19(26(17)21)28-12-18-22-16(25-27-18)10-13-4-2-1-3-5-13/h1-9H,10-12,21H2
InChIKeyWXVCHPHABWOPJG-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.99
Rot. Bonds7

About 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine

3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine (PubChem CID 43075409) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine
PubChem CID43075409
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(Cc2ccc(F)cc2)nnc1SCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C19H17FN6OS/c20-15-8-6-14(7-9-15)11-17-23-24-19(26(17)21)28-12-18-22-16(25-27-18)10-13-4-2-1-3-5-13/h1-9H,10-12,21H2
InChIKeyWXVCHPHABWOPJG-UHFFFAOYSA-N
XLogP2.99
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 38868994
3-[(4-fluorophenyl)methyl]-5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 8949612
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075
3-[(4-fluorophenyl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240691
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667
3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38873947
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-benzyl-5-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38866660
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977
3-benzyl-5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43075253
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 38868814

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine (CID 43075409) is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine is Nn1c(Cc2ccc(F)cc2)nnc1SCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is WXVCHPHABWOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c20-15-8-6-14(7-9-15)11-17-23-24-19(26(17)21)28-12-18-22-16(25-27-18)10-13-4-2-1-3-5-13/h1-9H,10-12,21H2.
What are the key properties of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine?
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 396.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 43075409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).