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

C12H11ClF3N3 — CID 63383536

IUPAC3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11ClF3N3/c1-7(2)10-17-18-11(13)19(10)9-5-3-8(4-6-9)12(14,15)16/h3-7H,1-2H3
InChIKeyOLAKKVWTJPVJMR-UHFFFAOYSA-N
MW289.69 g/mol
LogP4.06
Rot. Bonds2

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

3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 63383536) has the molecular formula C12H11ClF3N3 and a molecular weight of 289.69 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID63383536
Molecular FormulaC12H11ClF3N3
Molecular Weight289.69 g/mol
Exact Mass289.06
IUPAC Name3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11ClF3N3/c1-7(2)10-17-18-11(13)19(10)9-5-3-8(4-6-9)12(14,15)16/h3-7H,1-2H3
InChIKeyOLAKKVWTJPVJMR-UHFFFAOYSA-N
XLogP4.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 63383536) is 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is CC(C)c1nnc(Cl)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is OLAKKVWTJPVJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3/c1-7(2)10-17-18-11(13)19(10)9-5-3-8(4-6-9)12(14,15)16/h3-7H,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 289.69 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 63383536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).