2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole

C17H18ClF3N4O — CID 54177319

IUPAC2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCOc1ccc(C)cc1Cc1nc2c(Cl)c(C(F)(F)F)[nH]n2n1
InChIInChI=1S/C17H18ClF3N4O/c1-3-4-7-26-12-6-5-10(2)8-11(12)9-13-22-16-14(18)15(17(19,20)21)24-25(16)23-13/h5-6,8,24H,3-4,7,9H2,1-2H3
InChIKeyFNAWBAIUJYOIKL-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.81
Rot. Bonds6

About 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole

2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 54177319) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID54177319
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCOc1ccc(C)cc1Cc1nc2c(Cl)c(C(F)(F)F)[nH]n2n1
InChIInChI=1S/C17H18ClF3N4O/c1-3-4-7-26-12-6-5-10(2)8-11(12)9-13-22-16-14(18)15(17(19,20)21)24-25(16)23-13/h5-6,8,24H,3-4,7,9H2,1-2H3
InChIKeyFNAWBAIUJYOIKL-UHFFFAOYSA-N
XLogP4.81
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 54177319) is 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole is CCCCOc1ccc(C)cc1Cc1nc2c(Cl)c(C(F)(F)F)[nH]n2n1.
What is the InChIKey of 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is FNAWBAIUJYOIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-3-4-7-26-12-6-5-10(2)8-11(12)9-13-22-16-14(18)15(17(19,20)21)24-25(16)23-13/h5-6,8,24H,3-4,7,9H2,1-2H3.
What are the key properties of 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole?
2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 386.81 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-5-methylphenyl)methyl]-7-chloro-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 54177319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).