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

C8H9N3S2 — CID 963093

IUPAC4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cc2cccs2)n[nH]c1=S
InChIInChI=1S/C8H9N3S2/c1-11-7(9-10-8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,12)
InChIKeyYETVNCCVPUJBQA-UHFFFAOYSA-N
MW211.32 g/mol
LogP2.13
Rot. Bonds2

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

4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 963093) has the molecular formula C8H9N3S2 and a molecular weight of 211.32 g/mol. Its IUPAC name is 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID963093
Molecular FormulaC8H9N3S2
Molecular Weight211.32 g/mol
Exact Mass211.02
IUPAC Name4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cc2cccs2)n[nH]c1=S
InChIInChI=1S/C8H9N3S2/c1-11-7(9-10-8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,12)
InChIKeyYETVNCCVPUJBQA-UHFFFAOYSA-N
XLogP2.13
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 52.13
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-Cyclohexyl-5-(2-thienyl)-1,2,4-triazole-3-thiol
CID 2816425
4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 721926
4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 767260
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
4-ethyl-5-(5-ethylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 756797
4-butyl-3-(3-methyl-2-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1768080
4-Ethyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol
CID 736525
4-isobutyl-5-(3-methyl-2-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843893
4-allyl-5-(3-methyl-2-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843493
4-(Prop-2-en-1-yl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 706132
4-Methyl-5-phenylsulfanylmethyl-4h-[1,2,4]triazole-3-thiol
CID 2820604
4-Amino-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol
CID 24206143

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 963093) is 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Cn1c(Cc2cccs2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YETVNCCVPUJBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-11-7(9-10-8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,12).
What are the key properties of 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 963093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).