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

C19H17FN6S — CID 7023157

IUPAC4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
SMILESCn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1N
InChIInChI=1S/C19H17FN6S/c1-25-18(16-11-22-26(17(16)21)15-5-3-2-4-6-15)23-24-19(25)27-12-13-7-9-14(20)10-8-13/h2-11H,12,21H2,1H3
InChIKeyIVZDWSYVVMDPQG-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.68
Rot. Bonds5

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

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine (PubChem CID 7023157) has the molecular formula C19H17FN6S and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
PubChem CID7023157
Molecular FormulaC19H17FN6S
Molecular Weight380.45 g/mol
Exact Mass380.12
IUPAC Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
SMILESCn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1N
InChIInChI=1S/C19H17FN6S/c1-25-18(16-11-22-26(17(16)21)15-5-3-2-4-6-15)23-24-19(25)27-12-13-7-9-14(20)10-8-13/h2-11H,12,21H2,1H3
InChIKeyIVZDWSYVVMDPQG-UHFFFAOYSA-N
XLogP3.68
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine (CID 7023157) is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine is Cn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1N.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The InChIKey is IVZDWSYVVMDPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6S/c1-25-18(16-11-22-26(17(16)21)15-5-3-2-4-6-15)23-24-19(25)27-12-13-7-9-14(20)10-8-13/h2-11H,12,21H2,1H3.
What are the key properties of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine has a molecular weight of 380.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine is sourced from PubChem (CID 7023157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).