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

C10H11N3S2 — CID 2820604

IUPAC4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2ccccc2)n[nH]c1=S
InChIInChI=1S/C10H11N3S2/c1-13-9(11-12-10(13)14)7-15-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)
InChIKeyVAAKURABAPVEEN-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.77
Rot. Bonds3

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

4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2820604) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2820604
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2ccccc2)n[nH]c1=S
InChIInChI=1S/C10H11N3S2/c1-13-9(11-12-10(13)14)7-15-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)
InChIKeyVAAKURABAPVEEN-UHFFFAOYSA-N
XLogP2.77
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.77
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

4-Methyl-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol
CID 963093
5-{[(4-fluorobenzyl)thio]methyl}-4-methyl-4H-1,2,4-triazole-3-thiol
CID 918908
4-allyl-3-((p-tolylthio)methyl)-1H-1,2,4-triazole-5(4H)-thione
CID 4178198
5-[(benzylsulfanyl)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CID 838620
3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2200728
5-{[(2-Fluorophenyl)methylthio]methyl}-4-methyl-1,2,4-triazole-3-thiol
CID 17311048
4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione
CID 11323190
4-methyl-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 918817
5-(Phenylthiomethyl)-4-prop-2-enyl-1,2,4-triazole-3-thiol
CID 9179376
4-amino-5-[(phenylsulfanyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 9512199
4-methyl-5-{[(2-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazole-3-thiol
CID 17311054
4-methyl-5-{[(3-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazole-3-thiol
CID 17379244

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 2820604) is 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is Cn1c(CSc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VAAKURABAPVEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-13-9(11-12-10(13)14)7-15-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14).
What are the key properties of 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2820604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).