3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

C12H13F3N4O — CID 102654948

IUPAC3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O/c1-2-8(16)10-17-18-11(20)19(10)9-6-4-3-5-7(9)12(13,14)15/h3-6,8H,2,16H2,1H3,(H,18,20)
InChIKeyKAQYFAUCPOAOFA-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.99
Rot. Bonds3

About 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 102654948) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID102654948
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O/c1-2-8(16)10-17-18-11(20)19(10)9-6-4-3-5-7(9)12(13,14)15/h3-6,8H,2,16H2,1H3,(H,18,20)
InChIKeyKAQYFAUCPOAOFA-UHFFFAOYSA-N
XLogP1.99
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 102654948) is 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is CCC(N)c1n[nH]c(=O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KAQYFAUCPOAOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-2-8(16)10-17-18-11(20)19(10)9-6-4-3-5-7(9)12(13,14)15/h3-6,8H,2,16H2,1H3,(H,18,20).
What are the key properties of 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 286.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).