4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol

C20H15ClFN3OS — CID 22065189

IUPAC4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol
SMILESCc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(O)cc1
InChIInChI=1S/C20H15ClFN3OS/c1-11-14(10-27-18(11)12-6-8-13(26)9-7-12)20-23-19(24-25(20)2)17-15(21)4-3-5-16(17)22/h3-10,26H,1-2H3
InChIKeyTYURZDBCRWMDIA-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.68
Rot. Bonds3

About 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol

4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol (PubChem CID 22065189) has the molecular formula C20H15ClFN3OS and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol.

Molecular Properties

Compound Name4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol
PubChem CID22065189
Molecular FormulaC20H15ClFN3OS
Molecular Weight399.88 g/mol
Exact Mass399.06
IUPAC Name4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol
SMILESCc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(O)cc1
InChIInChI=1S/C20H15ClFN3OS/c1-11-14(10-27-18(11)12-6-8-13(26)9-7-12)20-23-19(24-25(20)2)17-15(21)4-3-5-16(17)22/h3-10,26H,1-2H3
InChIKeyTYURZDBCRWMDIA-UHFFFAOYSA-N
XLogP5.68
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Chloro-6-fluorophenyl)-5-[5-[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065096
5-[3-Chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
CID 22065097
5-{4-[4-(2-Bromo-1,1,2-trifluoroethoxy)phenyl]-3-methylthien-2-yl}-3-(2-chloro-6-fluorophenyl)-1-methyl-1h-1,2,4-triazole
CID 22065106
1-Methyl-3-(2-chloro-6-fluorophenyl)-5-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-2-thienyl]-1H-1,2,4-triazole
CID 22065107
3-(2-Chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065108
5-[3-Chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 22065111
3-(2-Chloro-6-fluorophenyl)-5-[4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065113
4-[5-[5-(2-Chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-3-yl]phenol
CID 22065139
5-[3-Chloro-5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 22065158
3-(2-Chloro-6-fluorophenyl)-5-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065163
3-(2-Chloro-6-fluorophenyl)-5-[4-[4-(2,2-dichloro-1-fluoroethenoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065165
5-[3-Chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
CID 22065177

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol?
The IUPAC name of 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol (CID 22065189) is 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol.
What is the SMILES notation for 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol?
The canonical SMILES for 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol is Cc1c(-c2nc(-c3c(F)cccc3Cl)nn2C)csc1-c1ccc(O)cc1.
What is the InChIKey of 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol?
The InChIKey is TYURZDBCRWMDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3OS/c1-11-14(10-27-18(11)12-6-8-13(26)9-7-12)20-23-19(24-25(20)2)17-15(21)4-3-5-16(17)22/h3-10,26H,1-2H3.
What are the key properties of 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol?
4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol has a molecular weight of 399.88 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methylthiophen-2-yl]phenol is sourced from PubChem (CID 22065189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).