3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole

C10H7ClF3N3 — CID 163359401

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C10H7ClF3N3/c1-17-5-15-9(16-17)7-4-6(10(12,13)14)2-3-8(7)11/h2-5H,1H3
InChIKeyJBLJAJVMSYUHOZ-UHFFFAOYSA-N
MW261.63 g/mol
LogP3.15
Rot. Bonds1

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole (PubChem CID 163359401) has the molecular formula C10H7ClF3N3 and a molecular weight of 261.63 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
PubChem CID163359401
Molecular FormulaC10H7ClF3N3
Molecular Weight261.63 g/mol
Exact Mass261.03
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C10H7ClF3N3/c1-17-5-15-9(16-17)7-4-6(10(12,13)14)2-3-8(7)11/h2-5H,1H3
InChIKeyJBLJAJVMSYUHOZ-UHFFFAOYSA-N
XLogP3.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole (CID 163359401) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole is Cn1cnc(-c2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole?
The InChIKey is JBLJAJVMSYUHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3/c1-17-5-15-9(16-17)7-4-6(10(12,13)14)2-3-8(7)11/h2-5H,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole has a molecular weight of 261.63 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 163359401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).