3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione

C11H13N3S2 — CID 838620

IUPAC3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H13N3S2/c1-14-10(12-13-11(14)15)8-16-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)
InChIKeyZZNWERGYDRQCIR-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.91
Rot. Bonds4

About 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 838620) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID838620
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H13N3S2/c1-14-10(12-13-11(14)15)8-16-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)
InChIKeyZZNWERGYDRQCIR-UHFFFAOYSA-N
XLogP2.91
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-{[(4-fluorobenzyl)thio]methyl}-4-methyl-4H-1,2,4-triazole-3-thiol
CID 918908
4-ethyl-5-{[(4-methylbenzyl)thio]methyl}-4H-1,2,4-triazole-3-thiol
CID 918815
5-benzyl-4-methyl-4H-1,2,4-triazole-3-thiol
CID 749683
5-{[(4-chlorobenzyl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazole-3-thiol
CID 838619
5-{[(2,4-dichlorobenzyl)thio]methyl}-4-methyl-4H-1,2,4-triazole-3-thiol
CID 918816
5-{[(4-chlorobenzyl)sulfanyl]methyl}-4-ethyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 2764242
5-(((2-Chlorobenzyl)thio)methyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 804934
4-methyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 675061
4-allyl-5-{[(4-fluorobenzyl)thio]methyl}-4H-1,2,4-triazole-3-thiol
CID 918813
4-allyl-5-[2-(benzylthio)ethyl]-4H-1,2,4-triazole-3-thiol
CID 2980875
4-allyl-3-((p-tolylthio)methyl)-1H-1,2,4-triazole-5(4H)-thione
CID 4178198
3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2200728

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 838620) is 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CSCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZZNWERGYDRQCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-14-10(12-13-11(14)15)8-16-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15).
What are the key properties of 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 251.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 838620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).