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

C21H24N4OS — CID 9281691

IUPAC2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(Cn2nc(-c3ccccc3)n(C)c2=S)C2CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-23-20(17-6-4-3-5-7-17)22-25(21(23)27)15-24(18-10-11-18)14-16-8-12-19(26-2)13-9-16/h3-9,12-13,18H,10-11,14-15H2,1-2H3
InChIKeyALHUEJQVYVYWDD-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.25
Rot. Bonds7

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

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 9281691) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID9281691
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(Cn2nc(-c3ccccc3)n(C)c2=S)C2CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-23-20(17-6-4-3-5-7-17)22-25(21(23)27)15-24(18-10-11-18)14-16-8-12-19(26-2)13-9-16/h3-9,12-13,18H,10-11,14-15H2,1-2H3
InChIKeyALHUEJQVYVYWDD-UHFFFAOYSA-N
XLogP4.25
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9285715
2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 55860945
5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285718
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 47089126
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 24650861
5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18084699
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione
CID 31385921
2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55681245
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167601

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (CID 9281691) is 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is COc1ccc(CN(Cn2nc(-c3ccccc3)n(C)c2=S)C2CC2)cc1.
What is the InChIKey of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is ALHUEJQVYVYWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-23-20(17-6-4-3-5-7-17)22-25(21(23)27)15-24(18-10-11-18)14-16-8-12-19(26-2)13-9-16/h3-9,12-13,18H,10-11,14-15H2,1-2H3.
What are the key properties of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 380.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9281691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).