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

C27H19Cl3F3N5O3S — CID 122616858

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

[2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol (PubChem CID 122616858) has the molecular formula C27H19Cl3F3N5O3S and a molecular weight of 656.90 g/mol. Its IUPAC name is [2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol.

Molecular Properties

• Compound Name: [2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
• PubChem CID: 122616858
• Molecular Formula: C27H19Cl3F3N5O3S
• Molecular Weight: 656.90 g/mol
• Exact Mass: 655.02
• IUPAC Name: [2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-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)cc1-n1nncc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H19Cl3F3N5O3S/c1-14-35-26(27(31,32)33)12-37(14)22-6-4-15(17-8-20(29)18(13-39)25(10-17)42(2,40)41)9-23(22)38-24(11-34-36-38)16-3-5-19(28)21(30)7-16/h3-12,39H,13H2,1-2H3
• InChIKey: NKVDUPITGFOOFC-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 102.90 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	656.90
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol (CID 122616858) is [2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-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-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

The canonical SMILES for [2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-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)cc1-n1nncc1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is NKVDUPITGFOOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3F3N5O3S/c1-14-35-26(27(31,32)33)12-37(14)22-6-4-15(17-8-20(29)18(13-39)25(10-17)42(2,40)41)9-23(22)38-24(11-34-36-38)16-3-5-19(28)21(30)7-16/h3-12,39H,13H2,1-2H3.

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

[2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol has a molecular weight of 656.90 g/mol, XLogP of 6.97, 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-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 122616858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).