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

C10H18N4OS2 — CID 20726547

IUPAC4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCCN2CCOCC2)n[nH]c1=S
InChIInChI=1S/C10H18N4OS2/c1-13-9(11-12-10(13)16)8-17-7-4-14-2-5-15-6-3-14/h2-8H2,1H3,(H,12,16)
InChIKeyMIVOSHHKFIVVRV-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.04
Rot. Bonds5

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

4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 20726547) has the molecular formula C10H18N4OS2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID20726547
Molecular FormulaC10H18N4OS2
Molecular Weight274.41 g/mol
Exact Mass274.09
IUPAC Name4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCCN2CCOCC2)n[nH]c1=S
InChIInChI=1S/C10H18N4OS2/c1-13-9(11-12-10(13)16)8-17-7-4-14-2-5-15-6-3-14/h2-8H2,1H3,(H,12,16)
InChIKeyMIVOSHHKFIVVRV-UHFFFAOYSA-N
XLogP1.04
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 20726547) is 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is Cn1c(CSCCN2CCOCC2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MIVOSHHKFIVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS2/c1-13-9(11-12-10(13)16)8-17-7-4-14-2-5-15-6-3-14/h2-8H2,1H3,(H,12,16).
What are the key properties of 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 274.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 20726547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).