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

C20H18FN5O2S — CID 8841483

IUPAC3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)n2N)cc1
InChIInChI=1S/C20H18FN5O2S/c1-12-17(25-28-18(12)13-3-7-15(21)8-4-13)11-29-20-24-23-19(26(20)22)14-5-9-16(27-2)10-6-14/h3-10H,11,22H2,1-2H3
InChIKeyPFVICCBKHIDFDH-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.06
Rot. Bonds6

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

3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 8841483) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID8841483
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)n2N)cc1
InChIInChI=1S/C20H18FN5O2S/c1-12-17(25-28-18(12)13-3-7-15(21)8-4-13)11-29-20-24-23-19(26(20)22)14-5-9-16(27-2)10-6-14/h3-10H,11,22H2,1-2H3
InChIKeyPFVICCBKHIDFDH-UHFFFAOYSA-N
XLogP4.06
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (CID 8841483) is 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)n2N)cc1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is PFVICCBKHIDFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-12-17(25-28-18(12)13-3-7-15(21)8-4-13)11-29-20-24-23-19(26(20)22)14-5-9-16(27-2)10-6-14/h3-10H,11,22H2,1-2H3.
What are the key properties of 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 411.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 8841483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).