4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione

C11H16N4S2 — CID 54980903

IUPAC4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)C(C)c2cccs2)n[nH]c1=S
InChIInChI=1S/C11H16N4S2/c1-4-15-10(12-13-11(15)16)14(3)8(2)9-6-5-7-17-9/h5-8H,4H2,1-3H3,(H,13,16)
InChIKeyYQFWFQMMPMGUEE-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.22
Rot. Bonds4

About 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 54980903) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID54980903
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)C(C)c2cccs2)n[nH]c1=S
InChIInChI=1S/C11H16N4S2/c1-4-15-10(12-13-11(15)16)14(3)8(2)9-6-5-7-17-9/h5-8H,4H2,1-3H3,(H,13,16)
InChIKeyYQFWFQMMPMGUEE-UHFFFAOYSA-N
XLogP3.22
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
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-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767302
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-cyclohexyl-5-(3-methyl-2-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 3430261
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
2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 2480372

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione (CID 54980903) is 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione is CCn1c(N(C)C(C)c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YQFWFQMMPMGUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-4-15-10(12-13-11(15)16)14(3)8(2)9-6-5-7-17-9/h5-8H,4H2,1-3H3,(H,13,16).
What are the key properties of 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54980903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).