3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole

C20H21ClFN3O — CID 15411026

IUPAC3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C20H21ClFN3O/c1-20(2,3)26-14-10-8-13(9-11-14)12-17-23-19(24-25(17)4)18-15(21)6-5-7-16(18)22/h5-11H,12H2,1-4H3
InChIKeySLVIFRJUUWWBLG-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.04
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole (PubChem CID 15411026) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole
PubChem CID15411026
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C20H21ClFN3O/c1-20(2,3)26-14-10-8-13(9-11-14)12-17-23-19(24-25(17)4)18-15(21)6-5-7-16(18)22/h5-11H,12H2,1-4H3
InChIKeySLVIFRJUUWWBLG-UHFFFAOYSA-N
XLogP5.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole (CID 15411026) is 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole is Cn1nc(-c2c(F)cccc2Cl)nc1Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole?
The InChIKey is SLVIFRJUUWWBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-20(2,3)26-14-10-8-13(9-11-14)12-17-23-19(24-25(17)4)18-15(21)6-5-7-16(18)22/h5-11H,12H2,1-4H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole has a molecular weight of 373.86 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 15411026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).