5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

C21H24N4S2 — CID 27083338

IUPAC5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCSc1ccc(CN(C)Cn2nc(C3CC3)n(-c3ccccc3)c2=S)cc1
InChIInChI=1S/C21H24N4S2/c1-23(14-16-8-12-19(27-2)13-9-16)15-24-21(26)25(18-6-4-3-5-7-18)20(22-24)17-10-11-17/h3-9,12-13,17H,10-11,14-15H2,1-2H3
InChIKeyBRKONLYUTIJNNC-UHFFFAOYSA-N
MW396.59 g/mol
LogP5.09
Rot. Bonds7

About 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 27083338) has the molecular formula C21H24N4S2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID27083338
Molecular FormulaC21H24N4S2
Molecular Weight396.59 g/mol
Exact Mass396.14
IUPAC Name5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCSc1ccc(CN(C)Cn2nc(C3CC3)n(-c3ccccc3)c2=S)cc1
InChIInChI=1S/C21H24N4S2/c1-23(14-16-8-12-19(27-2)13-9-16)15-24-21(26)25(18-6-4-3-5-7-18)20(22-24)17-10-11-17/h3-9,12-13,17H,10-11,14-15H2,1-2H3
InChIKeyBRKONLYUTIJNNC-UHFFFAOYSA-N
XLogP5.09
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27392470
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27083428
5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
CID 16567414
N-methyl-1-(4-methylsulfanylphenyl)-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 26625051
4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 27393052
2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 26935330
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 27080952
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 18081620
N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide
CID 60526396
N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 30326989
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950
4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
CID 42937061

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 27083338) is 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione is CSc1ccc(CN(C)Cn2nc(C3CC3)n(-c3ccccc3)c2=S)cc1.
What is the InChIKey of 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is BRKONLYUTIJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S2/c1-23(14-16-8-12-19(27-2)13-9-16)15-24-21(26)25(18-6-4-3-5-7-18)20(22-24)17-10-11-17/h3-9,12-13,17H,10-11,14-15H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 396.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27083338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).