3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine

C4H7F2N5 — CID 115409379

IUPAC3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC(F)F)n[nH]1
InChIInChI=1S/C4H7F2N5/c5-2(6)1-8-4-9-3(7)10-11-4/h2H,1H2,(H4,7,8,9,10,11)
InChIKeyLSTNHVLNOWOCIX-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.06
Rot. Bonds3

About 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 115409379) has the molecular formula C4H7F2N5 and a molecular weight of 163.13 g/mol. Its IUPAC name is 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID115409379
Molecular FormulaC4H7F2N5
Molecular Weight163.13 g/mol
Exact Mass163.07
IUPAC Name3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC(F)F)n[nH]1
InChIInChI=1S/C4H7F2N5/c5-2(6)1-8-4-9-3(7)10-11-4/h2H,1H2,(H4,7,8,9,10,11)
InChIKeyLSTNHVLNOWOCIX-UHFFFAOYSA-N
XLogP0.06
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine (CID 115409379) is 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCC(F)F)n[nH]1.
What is the InChIKey of 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LSTNHVLNOWOCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2N5/c5-2(6)1-8-4-9-3(7)10-11-4/h2H,1H2,(H4,7,8,9,10,11).
What are the key properties of 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 163.13 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-difluoroethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 115409379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).