3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione

C24H26N6S — CID 166211301

IUPAC3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)cn(CN2CCC(n3cncn3)CC2)c1=S
InChIInChI=1S/C24H26N6S/c1-27-23(21-9-7-20(8-10-21)19-5-3-2-4-6-19)15-29(24(27)31)18-28-13-11-22(12-14-28)30-17-25-16-26-30/h2-10,15-17,22H,11-14,18H2,1H3
InChIKeyMHNOGVIWNPFHMN-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.78
Rot. Bonds5

About 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione

3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione (PubChem CID 166211301) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione.

Molecular Properties

Compound Name3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione
PubChem CID166211301
Molecular FormulaC24H26N6S
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Name3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)cn(CN2CCC(n3cncn3)CC2)c1=S
InChIInChI=1S/C24H26N6S/c1-27-23(21-9-7-20(8-10-21)19-5-3-2-4-6-19)15-29(24(27)31)18-28-13-11-22(12-14-28)30-17-25-16-26-30/h2-10,15-17,22H,11-14,18H2,1H3
InChIKeyMHNOGVIWNPFHMN-UHFFFAOYSA-N
XLogP4.78
TPSA43.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione?
The IUPAC name of 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione (CID 166211301) is 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione.
What is the SMILES notation for 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione?
The canonical SMILES for 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione is Cn1c(-c2ccc(-c3ccccc3)cc2)cn(CN2CCC(n3cncn3)CC2)c1=S.
What is the InChIKey of 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione?
The InChIKey is MHNOGVIWNPFHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6S/c1-27-23(21-9-7-20(8-10-21)19-5-3-2-4-6-19)15-29(24(27)31)18-28-13-11-22(12-14-28)30-17-25-16-26-30/h2-10,15-17,22H,11-14,18H2,1H3.
What are the key properties of 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione?
3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione has a molecular weight of 430.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-phenylphenyl)-1-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]imidazole-2-thione is sourced from PubChem (CID 166211301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).