4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one

C10H10F3N3OS — CID 56713211

IUPAC4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCC(F)(F)F)n1Cc1cccs1
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)4-3-8-14-15-9(17)16(8)6-7-2-1-5-18-7/h1-2,5H,3-4,6H2,(H,15,17)
InChIKeyGRAZOENSIWVWQS-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.18
Rot. Bonds4

About 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one

4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one (PubChem CID 56713211) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one
PubChem CID56713211
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCC(F)(F)F)n1Cc1cccs1
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)4-3-8-14-15-9(17)16(8)6-7-2-1-5-18-7/h1-2,5H,3-4,6H2,(H,15,17)
InChIKeyGRAZOENSIWVWQS-UHFFFAOYSA-N
XLogP2.18
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one (CID 56713211) is 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CCC(F)(F)F)n1Cc1cccs1.
What is the InChIKey of 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GRAZOENSIWVWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c11-10(12,13)4-3-8-14-15-9(17)16(8)6-7-2-1-5-18-7/h1-2,5H,3-4,6H2,(H,15,17).
What are the key properties of 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one?
4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 277.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56713211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).