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

C21H30N4OS — CID 55860945

IUPAC2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C3CCC(C)CC3)C3CC3)c(=S)n2C)cc1
InChIInChI=1S/C21H30N4OS/c1-15-4-8-17(9-5-15)24(18-10-11-18)14-25-21(27)23(2)20(22-25)16-6-12-19(26-3)13-7-16/h6-7,12-13,15,17-18H,4-5,8-11,14H2,1-3H3
InChIKeyQSZDOBAVFLIDLM-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.63
Rot. Bonds6

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

2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 55860945) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID55860945
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C3CCC(C)CC3)C3CC3)c(=S)n2C)cc1
InChIInChI=1S/C21H30N4OS/c1-15-4-8-17(9-5-15)24(18-10-11-18)14-25-21(27)23(2)20(22-25)16-6-12-19(26-3)13-7-16/h6-7,12-13,15,17-18H,4-5,8-11,14H2,1-3H3
InChIKeyQSZDOBAVFLIDLM-UHFFFAOYSA-N
XLogP4.63
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (CID 55860945) is 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN(C3CCC(C)CC3)C3CC3)c(=S)n2C)cc1.
What is the InChIKey of 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is QSZDOBAVFLIDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-15-4-8-17(9-5-15)24(18-10-11-18)14-25-21(27)23(2)20(22-25)16-6-12-19(26-3)13-7-16/h6-7,12-13,15,17-18H,4-5,8-11,14H2,1-3H3.
What are the key properties of 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 386.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55860945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).