3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine

C16H16N4S — CID 16756265

IUPAC3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCN(c1ccccc1)c1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C16H16N4S/c1-20(14-10-6-3-7-11-14)15-17-16(19-18-15)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,17,18,19)
InChIKeyDCEFGRIIZPWPQT-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.86
Rot. Bonds5

About 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine

3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine (PubChem CID 16756265) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine
PubChem CID16756265
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCN(c1ccccc1)c1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C16H16N4S/c1-20(14-10-6-3-7-11-14)15-17-16(19-18-15)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,17,18,19)
InChIKeyDCEFGRIIZPWPQT-UHFFFAOYSA-N
XLogP3.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine (CID 16756265) is 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine is CN(c1ccccc1)c1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The InChIKey is DCEFGRIIZPWPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-20(14-10-6-3-7-11-14)15-17-16(19-18-15)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,17,18,19).
What are the key properties of 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine?
3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine has a molecular weight of 296.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16756265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).