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

C8H11ClF3N3 — CID 63385162

IUPAC3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCC(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-5(2)6-13-14-7(9)15(6)4-3-8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyXIOFJRVZXAAPPS-UHFFFAOYSA-N
MW241.64 g/mol
LogP3.01
Rot. Bonds3

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

3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 63385162) has the molecular formula C8H11ClF3N3 and a molecular weight of 241.64 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID63385162
Molecular FormulaC8H11ClF3N3
Molecular Weight241.64 g/mol
Exact Mass241.06
IUPAC Name3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCC(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-5(2)6-13-14-7(9)15(6)4-3-8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyXIOFJRVZXAAPPS-UHFFFAOYSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 53.01
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-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 63385162) is 3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole is CC(C)c1nnc(Cl)n1CCC(F)(F)F.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is XIOFJRVZXAAPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3/c1-5(2)6-13-14-7(9)15(6)4-3-8(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 241.64 g/mol, XLogP of 3.01, 3 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-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 63385162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).