3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine

C10H12N4S — CID 647885

IUPAC3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccccc2)n1N
InChIInChI=1S/C10H12N4S/c1-8-12-13-10(14(8)11)15-7-9-5-3-2-4-6-9/h2-6H,7,11H2,1H3
InChIKeyDKIWOMYRUZFBCU-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.59
Rot. Bonds3

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

3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 647885) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID647885
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccccc2)n1N
InChIInChI=1S/C10H12N4S/c1-8-12-13-10(14(8)11)15-7-9-5-3-2-4-6-9/h2-6H,7,11H2,1H3
InChIKeyDKIWOMYRUZFBCU-UHFFFAOYSA-N
XLogP1.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 647885) is 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(SCc2ccccc2)n1N.
What is the InChIKey of 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is DKIWOMYRUZFBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-8-12-13-10(14(8)11)15-7-9-5-3-2-4-6-9/h2-6H,7,11H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 220.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 647885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).