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

C19H15ClFN5OS2 — CID 16599950

IUPAC3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1ccccc1F
InChIInChI=1S/C19H15ClFN5OS2/c20-12-5-7-14(8-6-12)27-9-17-23-13(10-28-17)11-29-19-25-24-18(26(19)22)15-3-1-2-4-16(15)21/h1-8,10H,9,11,22H2
InChIKeyCYZUZOMNXVHGPT-UHFFFAOYSA-N
MW447.95 g/mol
LogP4.78
Rot. Bonds7

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

3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine (PubChem CID 16599950) has the molecular formula C19H15ClFN5OS2 and a molecular weight of 447.95 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
PubChem CID16599950
Molecular FormulaC19H15ClFN5OS2
Molecular Weight447.95 g/mol
Exact Mass447.04
IUPAC Name3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1ccccc1F
InChIInChI=1S/C19H15ClFN5OS2/c20-12-5-7-14(8-6-12)27-9-17-23-13(10-28-17)11-29-19-25-24-18(26(19)22)15-3-1-2-4-16(15)21/h1-8,10H,9,11,22H2
InChIKeyCYZUZOMNXVHGPT-UHFFFAOYSA-N
XLogP4.78
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine (CID 16599950) is 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine is Nn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1ccccc1F.
What is the InChIKey of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is CYZUZOMNXVHGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5OS2/c20-12-5-7-14(8-6-12)27-9-17-23-13(10-28-17)11-29-19-25-24-18(26(19)22)15-3-1-2-4-16(15)21/h1-8,10H,9,11,22H2.
What are the key properties of 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 447.95 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 16599950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).