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

C20H19FN6OS — CID 8914075

IUPAC3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc([C@@H](C)Sc3nnc(Cc4ccc(F)cc4)n3N)o2)cc1
InChIInChI=1S/C20H19FN6OS/c1-12-3-7-15(8-4-12)19-25-24-18(28-19)13(2)29-20-26-23-17(27(20)22)11-14-5-9-16(21)10-6-14/h3-10,13H,11,22H2,1-2H3/t13-/m1/s1
InChIKeyLLGNYQOOHBVUEC-CYBMUJFWSA-N
MW410.48 g/mol
LogP3.93
Rot. Bonds6

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

3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 8914075) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID8914075
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc([C@@H](C)Sc3nnc(Cc4ccc(F)cc4)n3N)o2)cc1
InChIInChI=1S/C20H19FN6OS/c1-12-3-7-15(8-4-12)19-25-24-18(28-19)13(2)29-20-26-23-17(27(20)22)11-14-5-9-16(21)10-6-14/h3-10,13H,11,22H2,1-2H3/t13-/m1/s1
InChIKeyLLGNYQOOHBVUEC-CYBMUJFWSA-N
XLogP3.93
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine
CID 51209297
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-(4-methylphenyl)-5-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 78812077
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-(4-fluorophenyl)-5-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7628166
2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8913952
2-[1-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 67070874
4-[5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]tetrazol-1-yl]phenol
CID 51202933
2-[1-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55495516

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 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) is 3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc([C@@H](C)Sc3nnc(Cc4ccc(F)cc4)n3N)o2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is LLGNYQOOHBVUEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN6OS/c1-12-3-7-15(8-4-12)19-25-24-18(28-19)13(2)29-20-26-23-17(27(20)22)11-14-5-9-16(21)10-6-14/h3-10,13H,11,22H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 410.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 8914075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).