7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H10F3N5O — CID 115520556

IUPAC7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCCC(F)(F)F)ncn12
InChIInChI=1S/C9H10F3N5O/c10-9(11,12)2-1-3-13-6-4-7-15-16-8(18)17(7)5-14-6/h4-5,13H,1-3H2,(H,16,18)
InChIKeyCWFVFAQBXFRSRJ-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.17
Rot. Bonds4

About 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 115520556) has the molecular formula C9H10F3N5O and a molecular weight of 261.21 g/mol. Its IUPAC name is 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID115520556
Molecular FormulaC9H10F3N5O
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCCC(F)(F)F)ncn12
InChIInChI=1S/C9H10F3N5O/c10-9(11,12)2-1-3-13-6-4-7-15-16-8(18)17(7)5-14-6/h4-5,13H,1-3H2,(H,16,18)
InChIKeyCWFVFAQBXFRSRJ-UHFFFAOYSA-N
XLogP1.17
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 115520556) is 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCCCC(F)(F)F)ncn12.
What is the InChIKey of 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is CWFVFAQBXFRSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O/c10-9(11,12)2-1-3-13-6-4-7-15-16-8(18)17(7)5-14-6/h4-5,13H,1-3H2,(H,16,18).
What are the key properties of 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 261.21 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 115520556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).