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

C18H17ClFN3O — CID 139703757

IUPAC4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol
SMILESCn1nc(-c2c(F)cccc2Cl)nc1C(C)(C)c1ccc(O)cc1
InChIInChI=1S/C18H17ClFN3O/c1-18(2,11-7-9-12(24)10-8-11)17-21-16(22-23(17)3)15-13(19)5-4-6-14(15)20/h4-10,24H,1-3H3
InChIKeySBXFHSSJKYFGJT-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.31
Rot. Bonds3

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

4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol (PubChem CID 139703757) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol
PubChem CID139703757
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC Name4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol
SMILESCn1nc(-c2c(F)cccc2Cl)nc1C(C)(C)c1ccc(O)cc1
InChIInChI=1S/C18H17ClFN3O/c1-18(2,11-7-9-12(24)10-8-11)17-21-16(22-23(17)3)15-13(19)5-4-6-14(15)20/h4-10,24H,1-3H3
InChIKeySBXFHSSJKYFGJT-UHFFFAOYSA-N
XLogP4.31
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol
CID 135724451
3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole
CID 22065103
[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 142640449
3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole
CID 18995923
3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole
CID 15411026
3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole
CID 59876984
5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 11749519
3-(2,6-difluorophenyl)-1,5-dimethyl-1,2,4-triazole
CID 23544396
5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 21463656
3-(2-chloro-6-fluorophenyl)-5-[5-(2,4-difluorophenyl)-4-methylthiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065146
3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole
CID 22065129
2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine
CID 21463596

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol?
The IUPAC name of 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol (CID 139703757) is 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol.
What is the SMILES notation for 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol?
The canonical SMILES for 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol is Cn1nc(-c2c(F)cccc2Cl)nc1C(C)(C)c1ccc(O)cc1.
What is the InChIKey of 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol?
The InChIKey is SBXFHSSJKYFGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-18(2,11-7-9-12(24)10-8-11)17-21-16(22-23(17)3)15-13(19)5-4-6-14(15)20/h4-10,24H,1-3H3.
What are the key properties of 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol?
4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol has a molecular weight of 345.81 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propan-2-yl]phenol is sourced from PubChem (CID 139703757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).