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

C12H16N4S — CID 43645384

IUPAC3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCN(Cc1ccccc1)c1n[nH]c(=S)n1C
InChIInChI=1S/C12H16N4S/c1-3-16(9-10-7-5-4-6-8-10)11-13-14-12(17)15(11)2/h4-8H,3,9H2,1-2H3,(H,14,17)
InChIKeyOFVKBCFGOMNLSB-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.50
Rot. Bonds4

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

3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645384) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID43645384
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC Name3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCN(Cc1ccccc1)c1n[nH]c(=S)n1C
InChIInChI=1S/C12H16N4S/c1-3-16(9-10-7-5-4-6-8-10)11-13-14-12(17)15(11)2/h4-8H,3,9H2,1-2H3,(H,14,17)
InChIKeyOFVKBCFGOMNLSB-UHFFFAOYSA-N
XLogP2.50
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.50
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

3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301
3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645621
4-ethyl-3-[ethyl(propyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645620
4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 54946331
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
3-(dipropylamino)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424322
3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 54948060
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 79483237
3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 62206965
N-benzyl-N-[5-(dibenzylamino)-1-methyl-1,2,4-triazol-3-yl]acetamide
CID 166705809

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 43645384) is 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is CCN(Cc1ccccc1)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OFVKBCFGOMNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-16(9-10-7-5-4-6-8-10)11-13-14-12(17)15(11)2/h4-8H,3,9H2,1-2H3,(H,14,17).
What are the key properties of 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 248.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).