3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine

C19H17FN6OS — CID 40813383

IUPAC3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESC[C@@H](Sc1nnc(Cc2ccccc2F)n1N)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H17FN6OS/c1-12(17-23-24-18(27-17)13-7-3-2-4-8-13)28-19-25-22-16(26(19)21)11-14-9-5-6-10-15(14)20/h2-10,12H,11,21H2,1H3/t12-/m1/s1
InChIKeyXONHSCOLNMEZHM-GFCCVEGCSA-N
MW396.45 g/mol
LogP3.63
Rot. Bonds6

About 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine

3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 40813383) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID40813383
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESC[C@@H](Sc1nnc(Cc2ccccc2F)n1N)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H17FN6OS/c1-12(17-23-24-18(27-17)13-7-3-2-4-8-13)28-19-25-22-16(26(19)21)11-14-9-5-6-10-15(14)20/h2-10,12H,11,21H2,1H3/t12-/m1/s1
InChIKeyXONHSCOLNMEZHM-GFCCVEGCSA-N
XLogP3.63
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 25487898
3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 8914075
3-(3-fluorophenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 8954429
2-[(1R)-1-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7630065
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55384371
2-[(1R)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7629926
3-(2-fluorophenyl)-5-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7705382
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2647216
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807800
2-[(1R)-1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7662644

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine (CID 40813383) is 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine is C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is XONHSCOLNMEZHM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17FN6OS/c1-12(17-23-24-18(27-17)13-7-3-2-4-8-13)28-19-25-22-16(26(19)21)11-14-9-5-6-10-15(14)20/h2-10,12H,11,21H2,1H3/t12-/m1/s1.
What are the key properties of 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine?
3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 396.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 40813383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).