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

C11H14N4S — CID 43424301

IUPAC3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1ccccc1)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H14N4S/c1-14(8-9-6-4-3-5-7-9)10-12-13-11(16)15(10)2/h3-7H,8H2,1-2H3,(H,13,16)
InChIKeyBNMMQPGBZHPBGH-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.11
Rot. Bonds3

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

3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 43424301) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID43424301
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1ccccc1)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H14N4S/c1-14(8-9-6-4-3-5-7-9)10-12-13-11(16)15(10)2/h3-7H,8H2,1-2H3,(H,13,16)
InChIKeyBNMMQPGBZHPBGH-UHFFFAOYSA-N
XLogP2.11
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43645384
4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione
CID 61429104
4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
CID 61411389
4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645496
3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418075
3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645285
N-benzyl-N-methyl-1-phenylimidazol-2-amine
CID 21495235
3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 79489153
3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418124
4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione
CID 11694255
3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 61434903
N,N-dimethyl-1-phenylmethanamine;hydrobromide
CID 71398520

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 43424301) is 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is CN(Cc1ccccc1)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BNMMQPGBZHPBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-14(8-9-6-4-3-5-7-9)10-12-13-11(16)15(10)2/h3-7H,8H2,1-2H3,(H,13,16).
What are the key properties of 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).