[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone

C16H12ClFN4OS — CID 146020299

IUPAC[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12ClFN4OS/c17-12-5-1-10(2-6-12)9-24-16-20-15(19)22(21-16)14(23)11-3-7-13(18)8-4-11/h1-8H,9H2,(H2,19,20,21)
InChIKeyBLJXQPDAGXCYDL-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.63
Rot. Bonds4

About [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone

[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 146020299) has the molecular formula C16H12ClFN4OS and a molecular weight of 362.82 g/mol. Its IUPAC name is [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
PubChem CID146020299
Molecular FormulaC16H12ClFN4OS
Molecular Weight362.82 g/mol
Exact Mass362.04
IUPAC Name[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12ClFN4OS/c17-12-5-1-10(2-6-12)9-24-16-20-15(19)22(21-16)14(23)11-3-7-13(18)8-4-11/h1-8H,9H2,(H2,19,20,21)
InChIKeyBLJXQPDAGXCYDL-UHFFFAOYSA-N
XLogP3.63
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone (CID 146020299) is [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone is Nc1nc(SCc2ccc(Cl)cc2)nn1C(=O)c1ccc(F)cc1.
What is the InChIKey of [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is BLJXQPDAGXCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4OS/c17-12-5-1-10(2-6-12)9-24-16-20-15(19)22(21-16)14(23)11-3-7-13(18)8-4-11/h1-8H,9H2,(H2,19,20,21).
What are the key properties of [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
[5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 362.82 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 146020299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).