3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine

C6H9F2N5 — CID 166140830

IUPAC3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2C[C@@H](F)[C@@H](F)C2)n[nH]1
InChIInChI=1S/C6H9F2N5/c7-3-1-13(2-4(3)8)6-10-5(9)11-12-6/h3-4H,1-2H2,(H3,9,10,11,12)/t3-,4+
InChIKeyPBETZSGFFHCJFZ-ZXZARUISSA-N
MW189.17 g/mol
LogP-0.12
Rot. Bonds1

About 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 166140830) has the molecular formula C6H9F2N5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID166140830
Molecular FormulaC6H9F2N5
Molecular Weight189.17 g/mol
Exact Mass189.08
IUPAC Name3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2C[C@@H](F)[C@@H](F)C2)n[nH]1
InChIInChI=1S/C6H9F2N5/c7-3-1-13(2-4(3)8)6-10-5(9)11-12-6/h3-4H,1-2H2,(H3,9,10,11,12)/t3-,4+
InChIKeyPBETZSGFFHCJFZ-ZXZARUISSA-N
XLogP-0.12
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 166140830) is 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2C[C@@H](F)[C@@H](F)C2)n[nH]1.
What is the InChIKey of 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PBETZSGFFHCJFZ-ZXZARUISSA-N. The full InChI is InChI=1S/C6H9F2N5/c7-3-1-13(2-4(3)8)6-10-5(9)11-12-6/h3-4H,1-2H2,(H3,9,10,11,12)/t3-,4+.
What are the key properties of 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 189.17 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 166140830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).