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

C10H7ClF3N3O — CID 166607522

IUPAC1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2cc(Cl)ccc2OC(F)(F)F)n1
InChIInChI=1S/C10H7ClF3N3O/c1-6-15-5-17(16-6)8-4-7(11)2-3-9(8)18-10(12,13)14/h2-5H,1H3
InChIKeyTUXKSJSHDWJZCM-UHFFFAOYSA-N
MW277.63 g/mol
LogP3.13
Rot. Bonds2

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

1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole (PubChem CID 166607522) has the molecular formula C10H7ClF3N3O and a molecular weight of 277.63 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole
PubChem CID166607522
Molecular FormulaC10H7ClF3N3O
Molecular Weight277.63 g/mol
Exact Mass277.02
IUPAC Name1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2cc(Cl)ccc2OC(F)(F)F)n1
InChIInChI=1S/C10H7ClF3N3O/c1-6-15-5-17(16-6)8-4-7(11)2-3-9(8)18-10(12,13)14/h2-5H,1H3
InChIKeyTUXKSJSHDWJZCM-UHFFFAOYSA-N
XLogP3.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole?
The IUPAC name of 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole (CID 166607522) is 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole is Cc1ncn(-c2cc(Cl)ccc2OC(F)(F)F)n1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole?
The InChIKey is TUXKSJSHDWJZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O/c1-6-15-5-17(16-6)8-4-7(11)2-3-9(8)18-10(12,13)14/h2-5H,1H3.
What are the key properties of 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole?
1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole has a molecular weight of 277.63 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethoxy)phenyl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 166607522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).