3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole

C8H12F2N4 — CID 141381930

IUPAC3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(N2CCC(C(F)F)C2)n1
InChIInChI=1S/C8H12F2N4/c1-13-5-11-8(12-13)14-3-2-6(4-14)7(9)10/h5-7H,2-4H2,1H3
InChIKeyPEJHCIKPWOHSQF-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.91
Rot. Bonds2

About 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole

3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole (PubChem CID 141381930) has the molecular formula C8H12F2N4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole
PubChem CID141381930
Molecular FormulaC8H12F2N4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(N2CCC(C(F)F)C2)n1
InChIInChI=1S/C8H12F2N4/c1-13-5-11-8(12-13)14-3-2-6(4-14)7(9)10/h5-7H,2-4H2,1H3
InChIKeyPEJHCIKPWOHSQF-UHFFFAOYSA-N
XLogP0.91
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole (CID 141381930) is 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole is Cn1cnc(N2CCC(C(F)F)C2)n1.
What is the InChIKey of 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole?
The InChIKey is PEJHCIKPWOHSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4/c1-13-5-11-8(12-13)14-3-2-6(4-14)7(9)10/h5-7H,2-4H2,1H3.
What are the key properties of 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole?
3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole has a molecular weight of 202.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 141381930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).