3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C15H15Cl2N5S — CID 2778705

IUPAC3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(Cn3cnc(Cl)c3Cl)n2C)c1
InChIInChI=1S/C15H15Cl2N5S/c1-10-4-3-5-11(6-10)8-23-15-20-19-12(21(15)2)7-22-9-18-13(16)14(22)17/h3-6,9H,7-8H2,1-2H3
InChIKeyFNIYUOXDHHVVJM-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.97
Rot. Bonds5

About 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2778705) has the molecular formula C15H15Cl2N5S and a molecular weight of 368.29 g/mol. Its IUPAC name is 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2778705
Molecular FormulaC15H15Cl2N5S
Molecular Weight368.29 g/mol
Exact Mass367.04
IUPAC Name3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(Cn3cnc(Cl)c3Cl)n2C)c1
InChIInChI=1S/C15H15Cl2N5S/c1-10-4-3-5-11(6-10)8-23-15-20-19-12(21(15)2)7-22-9-18-13(16)14(22)17/h3-6,9H,7-8H2,1-2H3
InChIKeyFNIYUOXDHHVVJM-UHFFFAOYSA-N
XLogP3.97
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17383120
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013095
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazole
CID 21165100
3-(2-chlorophenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2040030
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 17304643
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole
CID 2987174
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
3-[(3,5-dimethylphenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 21165865
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634551

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 2778705) is 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1cccc(CSc2nnc(Cn3cnc(Cl)c3Cl)n2C)c1.
What is the InChIKey of 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is FNIYUOXDHHVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5S/c1-10-4-3-5-11(6-10)8-23-15-20-19-12(21(15)2)7-22-9-18-13(16)14(22)17/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 368.29 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2778705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).