N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C16H14ClFN4S — CID 851523

IUPACN-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESFc1ccccc1CSc1nncn1NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN4S/c17-14-7-5-12(6-8-14)9-20-22-11-19-21-16(22)23-10-13-3-1-2-4-15(13)18/h1-8,11,20H,9-10H2
InChIKeyVICMPBQHMITMKZ-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.11
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 851523) has the molecular formula C16H14ClFN4S and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID851523
Molecular FormulaC16H14ClFN4S
Molecular Weight348.83 g/mol
Exact Mass348.06
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESFc1ccccc1CSc1nncn1NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN4S/c17-14-7-5-12(6-8-14)9-20-22-11-19-21-16(22)23-10-13-3-1-2-4-15(13)18/h1-8,11,20H,9-10H2
InChIKeyVICMPBQHMITMKZ-UHFFFAOYSA-N
XLogP4.11
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 851523) is N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Fc1ccccc1CSc1nncn1NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is VICMPBQHMITMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4S/c17-14-7-5-12(6-8-14)9-20-22-11-19-21-16(22)23-10-13-3-1-2-4-15(13)18/h1-8,11,20H,9-10H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 348.83 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 851523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).