1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine

C4H6F2N4 — CID 19622867

IUPAC1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine
SMILESNc1ncn(CC(F)F)n1
InChIInChI=1S/C4H6F2N4/c5-3(6)1-10-2-8-4(7)9-10/h2-3H,1H2,(H2,7,9)
InChIKeyJNIVULMEIXEDDD-UHFFFAOYSA-N
MW148.12 g/mol
LogP0.13
Rot. Bonds2

About 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine

1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine (PubChem CID 19622867) has the molecular formula C4H6F2N4 and a molecular weight of 148.12 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine
PubChem CID19622867
Molecular FormulaC4H6F2N4
Molecular Weight148.12 g/mol
Exact Mass148.06
IUPAC Name1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine
SMILESNc1ncn(CC(F)F)n1
InChIInChI=1S/C4H6F2N4/c5-3(6)1-10-2-8-4(7)9-10/h2-3H,1H2,(H2,7,9)
InChIKeyJNIVULMEIXEDDD-UHFFFAOYSA-N
XLogP0.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine (CID 19622867) is 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine is Nc1ncn(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine?
The InChIKey is JNIVULMEIXEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2N4/c5-3(6)1-10-2-8-4(7)9-10/h2-3H,1H2,(H2,7,9).
What are the key properties of 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine?
1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine has a molecular weight of 148.12 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 19622867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).