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

C6H11F2N5 — CID 130616025

IUPAC3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(CC(F)F)Nc1n[nH]c(N)n1
InChIInChI=1S/C6H11F2N5/c1-3(2-4(7)8)10-6-11-5(9)12-13-6/h3-4H,2H2,1H3,(H4,9,10,11,12,13)
InChIKeyGSZRLCBZFBJCEN-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.84
Rot. Bonds4

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

3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 130616025) has the molecular formula C6H11F2N5 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID130616025
Molecular FormulaC6H11F2N5
Molecular Weight191.19 g/mol
Exact Mass191.10
IUPAC Name3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(CC(F)F)Nc1n[nH]c(N)n1
InChIInChI=1S/C6H11F2N5/c1-3(2-4(7)8)10-6-11-5(9)12-13-6/h3-4H,2H2,1H3,(H4,9,10,11,12,13)
InChIKeyGSZRLCBZFBJCEN-UHFFFAOYSA-N
XLogP0.84
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-3-cyano-2-methylguanidine
CID 90667247
3-N-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-3,5-diamine
CID 10932107
3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275361
3-N-methyl-3-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-3,5-diamine
CID 66276689
3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277305
3-N-ethyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277307
3-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277329
3-N-methyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277515
3-N-cyclopropyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277520
3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277735
3-N-(4,4,4-trifluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine
CID 105939493
3-N-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-3,5-diamine
CID 106215619

Frequently Asked Questions

What is the IUPAC name of 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine (CID 130616025) is 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine is CC(CC(F)F)Nc1n[nH]c(N)n1.
What is the InChIKey of 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is GSZRLCBZFBJCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N5/c1-3(2-4(7)8)10-6-11-5(9)12-13-6/h3-4H,2H2,1H3,(H4,9,10,11,12,13).
What are the key properties of 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 191.19 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4,4-difluorobutan-2-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 130616025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).