1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole

C7H11F2N3 — CID 118462860

IUPAC1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncn(CC(F)F)n1
InChIInChI=1S/C7H11F2N3/c1-5(2)7-10-4-12(11-7)3-6(8)9/h4-6H,3H2,1-2H3
InChIKeyJTPFTLIINJMWFD-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.67
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole

1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole (PubChem CID 118462860) has the molecular formula C7H11F2N3 and a molecular weight of 175.18 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole
PubChem CID118462860
Molecular FormulaC7H11F2N3
Molecular Weight175.18 g/mol
Exact Mass175.09
IUPAC Name1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncn(CC(F)F)n1
InChIInChI=1S/C7H11F2N3/c1-5(2)7-10-4-12(11-7)3-6(8)9/h4-6H,3H2,1-2H3
InChIKeyJTPFTLIINJMWFD-UHFFFAOYSA-N
XLogP1.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole (CID 118462860) is 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole is CC(C)c1ncn(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole?
The InChIKey is JTPFTLIINJMWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3/c1-5(2)7-10-4-12(11-7)3-6(8)9/h4-6H,3H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole?
1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole has a molecular weight of 175.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 118462860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).