3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine

C21H18N4S — CID 16756053

IUPAC3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
SMILESc1ccc(CSc2n[nH]c(Nc3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C21H18N4S/c1-3-9-16(10-4-1)15-26-21-23-20(24-25-21)22-19-14-8-7-13-18(19)17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)
InChIKeyADMIGCHPABJGNF-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.51
Rot. Bonds6

About 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine

3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16756053) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16756053
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
SMILESc1ccc(CSc2n[nH]c(Nc3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C21H18N4S/c1-3-9-16(10-4-1)15-26-21-23-20(24-25-21)22-19-14-8-7-13-18(19)17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)
InChIKeyADMIGCHPABJGNF-UHFFFAOYSA-N
XLogP5.51
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine (CID 16756053) is 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine is c1ccc(CSc2n[nH]c(Nc3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is ADMIGCHPABJGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4S/c1-3-9-16(10-4-1)15-26-21-23-20(24-25-21)22-19-14-8-7-13-18(19)17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25).
What are the key properties of 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 358.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16756053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).