3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine

C21H17FN4S — CID 16756056

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
SMILESFc1ccccc1CSc1n[nH]c(Nc2ccccc2-c2ccccc2)n1
InChIInChI=1S/C21H17FN4S/c22-18-12-6-4-10-16(18)14-27-21-24-20(25-26-21)23-19-13-7-5-11-17(19)15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,24,25,26)
InChIKeySTRIDWPNAFHBQX-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.65
Rot. Bonds6

About 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine

3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16756056) has the molecular formula C21H17FN4S and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16756056
Molecular FormulaC21H17FN4S
Molecular Weight376.46 g/mol
Exact Mass376.12
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
SMILESFc1ccccc1CSc1n[nH]c(Nc2ccccc2-c2ccccc2)n1
InChIInChI=1S/C21H17FN4S/c22-18-12-6-4-10-16(18)14-27-21-24-20(25-26-21)23-19-13-7-5-11-17(19)15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,24,25,26)
InChIKeySTRIDWPNAFHBQX-UHFFFAOYSA-N
XLogP5.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Benzylthio)-N-(p-tolyl)-1H-1,2,4-triazol-3-amine
CID 9796214
3-Anilino-5-benzylthio-1,2,4-triazole
CID 9838682
N-(4-chlorophenyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9840663
5-(benzylsulfanyl)-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9900824
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757239
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757342
N-(2-Isopropylphenyl)-3-[(2-Thienylmethyl)thio]-1h-1,2,4-Triazol-5-Amine
CID 16129576
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757243
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9840569
5-[(cyclohexylmethyl)sulfanyl]-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9904508
N-(4-chlorophenyl)-5-{[(3,4-difluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9906523
N-(4-methylphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9948612

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine (CID 16756056) is 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine is Fc1ccccc1CSc1n[nH]c(Nc2ccccc2-c2ccccc2)n1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is STRIDWPNAFHBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4S/c22-18-12-6-4-10-16(18)14-27-21-24-20(25-26-21)23-19-13-7-5-11-17(19)15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,24,25,26).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 376.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16756056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).