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

C4H6F3N5 — CID 66275361

IUPAC3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC(F)(F)F)n[nH]1
InChIInChI=1S/C4H6F3N5/c5-4(6,7)1-9-3-10-2(8)11-12-3/h1H2,(H4,8,9,10,11,12)
InChIKeyICKSMHKMDFZEFC-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.36
Rot. Bonds2

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

3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66275361) has the molecular formula C4H6F3N5 and a molecular weight of 181.12 g/mol. Its IUPAC name is 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66275361
Molecular FormulaC4H6F3N5
Molecular Weight181.12 g/mol
Exact Mass181.06
IUPAC Name3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC(F)(F)F)n[nH]1
InChIInChI=1S/C4H6F3N5/c5-4(6,7)1-9-3-10-2(8)11-12-3/h1H2,(H4,8,9,10,11,12)
InChIKeyICKSMHKMDFZEFC-UHFFFAOYSA-N
XLogP0.36
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine (CID 66275361) is 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCC(F)(F)F)n[nH]1.
What is the InChIKey of 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ICKSMHKMDFZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3N5/c5-4(6,7)1-9-3-10-2(8)11-12-3/h1H2,(H4,8,9,10,11,12).
What are the key properties of 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 181.12 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66275361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).