[2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol

C27H21Cl3F3N5O3S — CID 123170183

About [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol

[2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol (PubChem CID 123170183) has the molecular formula C27H21Cl3F3N5O3S and a molecular weight of 658.92 g/mol. Its IUPAC name is [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol.

Molecular Properties

• Compound Name: [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
• PubChem CID: 123170183
• Molecular Formula: C27H21Cl3F3N5O3S
• Molecular Weight: 658.92 g/mol
• Exact Mass: 657.04
• IUPAC Name: [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
• SMILES: Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cc(Cl)c(CO)c(S(C)(=O)=O)c2)cc1N1N=NCC1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H21Cl3F3N5O3S/c1-14-35-26(27(31,32)33)12-37(14)22-6-3-15(16-7-20(29)19(13-39)25(9-16)42(2,40)41)8-23(22)38-24(11-34-36-38)18-5-4-17(28)10-21(18)30/h3-10,12,24,39H,11,13H2,1-2H3
• InChIKey: IYZDEEREKPJUPE-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 100.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.92
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

The IUPAC name of [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol (CID 123170183) is [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol.

What is the SMILES notation for [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

The canonical SMILES for [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol is Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cc(Cl)c(CO)c(S(C)(=O)=O)c2)cc1N1N=NCC1c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

The InChIKey is IYZDEEREKPJUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3F3N5O3S/c1-14-35-26(27(31,32)33)12-37(14)22-6-3-15(16-7-20(29)19(13-39)25(9-16)42(2,40)41)8-23(22)38-24(11-34-36-38)18-5-4-17(28)10-21(18)30/h3-10,12,24,39H,11,13H2,1-2H3.

What are the key properties of [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

[2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol has a molecular weight of 658.92 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[3-[5-(2,4-dichlorophenyl)-4,5-dihydrotriazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 123170183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).