5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine

C6H6F6N4 — CID 103309486

IUPAC5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(C(C(F)(F)F)C(F)(F)F)nc1N
InChIInChI=1S/C6H6F6N4/c1-16-4(13)14-3(15-16)2(5(7,8)9)6(10,11)12/h2H,1H3,(H2,13,14,15)
InChIKeyLRLMNRAGLGGGEM-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.61
Rot. Bonds1

About 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine

5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine (PubChem CID 103309486) has the molecular formula C6H6F6N4 and a molecular weight of 248.13 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine
PubChem CID103309486
Molecular FormulaC6H6F6N4
Molecular Weight248.13 g/mol
Exact Mass248.05
IUPAC Name5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(C(C(F)(F)F)C(F)(F)F)nc1N
InChIInChI=1S/C6H6F6N4/c1-16-4(13)14-3(15-16)2(5(7,8)9)6(10,11)12/h2H,1H3,(H2,13,14,15)
InChIKeyLRLMNRAGLGGGEM-UHFFFAOYSA-N
XLogP1.61
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-amino-3,3,3-trifluoropropyl)-2-methyl-1,2,4-triazol-3-amine
CID 130562096
5-[(1S)-1-amino-2-methylpropyl]-2-methyl-1,2,4-triazol-3-amine
CID 104901915
2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 12774391
5-[amino(cyclopropyl)methyl]-2-methyl-1,2,4-triazol-3-amine
CID 104605550
2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine
CID 170424488
5-[(1R)-1-amino-2-phenylethyl]-2-methyl-1,2,4-triazol-3-amine
CID 104902564
2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine
CID 103206966
5-(3,5-dibromophenyl)-2-methyl-1,2,4-triazol-3-amine
CID 107971918
4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
CID 113432049
3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline
CID 62721430
2-methyl-5-(2-methylhydrazinyl)-1,2,4-triazol-3-amine
CID 146569209
2-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-amine
CID 104605296

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine (CID 103309486) is 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine is Cn1nc(C(C(F)(F)F)C(F)(F)F)nc1N.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is LRLMNRAGLGGGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6N4/c1-16-4(13)14-3(15-16)2(5(7,8)9)6(10,11)12/h2H,1H3,(H2,13,14,15).
What are the key properties of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine?
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 248.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 103309486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).