3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

C7H9ClF3N3 — CID 63384888

IUPAC3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CC(F)(F)F
InChIInChI=1S/C7H9ClF3N3/c1-4(2)5-12-13-6(8)14(5)3-7(9,10)11/h4H,3H2,1-2H3
InChIKeyGQLBHTRFPXJSPE-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.62
Rot. Bonds2

About 3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 63384888) has the molecular formula C7H9ClF3N3 and a molecular weight of 227.62 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID63384888
Molecular FormulaC7H9ClF3N3
Molecular Weight227.62 g/mol
Exact Mass227.04
IUPAC Name3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CC(F)(F)F
InChIInChI=1S/C7H9ClF3N3/c1-4(2)5-12-13-6(8)14(5)3-7(9,10)11/h4H,3H2,1-2H3
InChIKeyGQLBHTRFPXJSPE-UHFFFAOYSA-N
XLogP2.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.62
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-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 63384888) is 3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)c1nnc(Cl)n1CC(F)(F)F.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is GQLBHTRFPXJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3/c1-4(2)5-12-13-6(8)14(5)3-7(9,10)11/h4H,3H2,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 227.62 g/mol, XLogP of 2.62, 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-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 63384888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).