4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride

C5H7ClF3N3O2 — CID 155071375

IUPAC4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.O=c1[nH]ncn1C(F)[C@H](O)C(F)F
InChIInChI=1S/C5H6F3N3O2.ClH/c6-3(7)2(12)4(8)11-1-9-10-5(11)13;/h1-4,12H,(H,10,13);1H/t2-,4?;/m1./s1
InChIKeyZRMGNCCIULUVCP-YJDNTLCISA-N
MW233.58 g/mol
LogP0.09
Rot. Bonds3

About 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride

4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride (PubChem CID 155071375) has the molecular formula C5H7ClF3N3O2 and a molecular weight of 233.58 g/mol. Its IUPAC name is 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

Compound Name4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride
PubChem CID155071375
Molecular FormulaC5H7ClF3N3O2
Molecular Weight233.58 g/mol
Exact Mass233.02
IUPAC Name4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.O=c1[nH]ncn1C(F)[C@H](O)C(F)F
InChIInChI=1S/C5H6F3N3O2.ClH/c6-3(7)2(12)4(8)11-1-9-10-5(11)13;/h1-4,12H,(H,10,13);1H/t2-,4?;/m1./s1
InChIKeyZRMGNCCIULUVCP-YJDNTLCISA-N
XLogP0.09
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.58
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The IUPAC name of 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride (CID 155071375) is 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride.
What is the SMILES notation for 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The canonical SMILES for 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride is Cl.O=c1[nH]ncn1C(F)[C@H](O)C(F)F.
What is the InChIKey of 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The InChIKey is ZRMGNCCIULUVCP-YJDNTLCISA-N. The full InChI is InChI=1S/C5H6F3N3O2.ClH/c6-3(7)2(12)4(8)11-1-9-10-5(11)13;/h1-4,12H,(H,10,13);1H/t2-,4?;/m1./s1.
What are the key properties of 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride?
4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 233.58 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 155071375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).