3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C21H17ClF3N5O — CID 58243543

IUPAC3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccc(-n3cccn3)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H17ClF3N5O/c1-21(2,31-18-16(24)9-12(23)10-17(18)25)20-28-27-19(29(20)3)14-6-5-13(11-15(14)22)30-8-4-7-26-30/h4-11H,1-3H3
InChIKeyCDWVYKNRWYJBDG-UHFFFAOYSA-N
MW447.85 g/mol
LogP5.05
Rot. Bonds5

About 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243543) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243543
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccc(-n3cccn3)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H17ClF3N5O/c1-21(2,31-18-16(24)9-12(23)10-17(18)25)20-28-27-19(29(20)3)14-6-5-13(11-15(14)22)30-8-4-7-26-30/h4-11H,1-3H3
InChIKeyCDWVYKNRWYJBDG-UHFFFAOYSA-N
XLogP5.05
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.85
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243543) is 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2ccc(-n3cccn3)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is CDWVYKNRWYJBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c1-21(2,31-18-16(24)9-12(23)10-17(18)25)20-28-27-19(29(20)3)14-6-5-13(11-15(14)22)30-8-4-7-26-30/h4-11H,1-3H3.
What are the key properties of 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 447.85 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyrazol-1-ylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).