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

C5H9F2N5 — CID 130774386

IUPAC3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(Nc1n[nH]c(N)n1)C(F)F
InChIInChI=1S/C5H9F2N5/c1-2(3(6)7)9-5-10-4(8)11-12-5/h2-3H,1H3,(H4,8,9,10,11,12)
InChIKeyLOOXMFMSKFECRA-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.45
Rot. Bonds3

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

3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 130774386) has the molecular formula C5H9F2N5 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID130774386
Molecular FormulaC5H9F2N5
Molecular Weight177.16 g/mol
Exact Mass177.08
IUPAC Name3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(Nc1n[nH]c(N)n1)C(F)F
InChIInChI=1S/C5H9F2N5/c1-2(3(6)7)9-5-10-4(8)11-12-5/h2-3H,1H3,(H4,8,9,10,11,12)
InChIKeyLOOXMFMSKFECRA-UHFFFAOYSA-N
XLogP0.45
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine (CID 130774386) is 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine is CC(Nc1n[nH]c(N)n1)C(F)F.
What is the InChIKey of 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LOOXMFMSKFECRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2N5/c1-2(3(6)7)9-5-10-4(8)11-12-5/h2-3H,1H3,(H4,8,9,10,11,12).
What are the key properties of 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 177.16 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-difluoropropan-2-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 130774386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).