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

C7H12F3N5 — CID 66277735

IUPAC3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCCCN(CC(F)(F)F)c1n[nH]c(N)n1
InChIInChI=1S/C7H12F3N5/c1-2-3-15(4-7(8,9)10)6-12-5(11)13-14-6/h2-4H2,1H3,(H3,11,12,13,14)
InChIKeyPLJNAOWAEMCGGF-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.17
Rot. Bonds4

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

3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66277735) has the molecular formula C7H12F3N5 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66277735
Molecular FormulaC7H12F3N5
Molecular Weight223.20 g/mol
Exact Mass223.10
IUPAC Name3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCCCN(CC(F)(F)F)c1n[nH]c(N)n1
InChIInChI=1S/C7H12F3N5/c1-2-3-15(4-7(8,9)10)6-12-5(11)13-14-6/h2-4H2,1H3,(H3,11,12,13,14)
InChIKeyPLJNAOWAEMCGGF-UHFFFAOYSA-N
XLogP1.17
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine (CID 66277735) is 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine is CCCN(CC(F)(F)F)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is PLJNAOWAEMCGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N5/c1-2-3-15(4-7(8,9)10)6-12-5(11)13-14-6/h2-4H2,1H3,(H3,11,12,13,14).
What are the key properties of 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 223.20 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-propyl-3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66277735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).