3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine

C16H16N4OS — CID 662589

IUPAC3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1
InChIInChI=1S/C16H16N4OS/c1-21-14-9-7-13(8-10-14)15-18-19-16(20(15)17)22-11-12-5-3-2-4-6-12/h2-10H,11,17H2,1H3
InChIKeyJLGNOXFDWZKPHI-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.96
Rot. Bonds5

About 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine

3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 662589) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID662589
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1
InChIInChI=1S/C16H16N4OS/c1-21-14-9-7-13(8-10-14)15-18-19-16(20(15)17)22-11-12-5-3-2-4-6-12/h2-10H,11,17H2,1H3
InChIKeyJLGNOXFDWZKPHI-UHFFFAOYSA-N
XLogP2.96
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (CID 662589) is 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is JLGNOXFDWZKPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-21-14-9-7-13(8-10-14)15-18-19-16(20(15)17)22-11-12-5-3-2-4-6-12/h2-10H,11,17H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 312.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 662589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).