(3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone

C10H8F3N5O — CID 141124628

IUPAC(3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESNc1nc(N)n(C(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H8F3N5O/c11-10(12,13)6-3-1-2-5(4-6)7(19)18-9(15)16-8(14)17-18/h1-4H,(H4,14,15,16,17)
InChIKeyUSAMVOJAXORYEU-UHFFFAOYSA-N
MW271.20 g/mol
LogP1.15
Rot. Bonds1

About (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone

(3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 141124628) has the molecular formula C10H8F3N5O and a molecular weight of 271.20 g/mol. Its IUPAC name is (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID141124628
Molecular FormulaC10H8F3N5O
Molecular Weight271.20 g/mol
Exact Mass271.07
IUPAC Name(3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESNc1nc(N)n(C(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H8F3N5O/c11-10(12,13)6-3-1-2-5(4-6)7(19)18-9(15)16-8(14)17-18/h1-4H,(H4,14,15,16,17)
InChIKeyUSAMVOJAXORYEU-UHFFFAOYSA-N
XLogP1.15
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 141124628) is (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone is Nc1nc(N)n(C(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is USAMVOJAXORYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O/c11-10(12,13)6-3-1-2-5(4-6)7(19)18-9(15)16-8(14)17-18/h1-4H,(H4,14,15,16,17).
What are the key properties of (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
(3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 271.20 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 141124628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).