2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one

C9H16FN3O2 — CID 160898501

IUPAC2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
SMILESCCC(C)n1nc(CF)n(CCO)c1=O
InChIInChI=1S/C9H16FN3O2/c1-3-7(2)13-9(15)12(4-5-14)8(6-10)11-13/h7,14H,3-6H2,1-2H3
InChIKeySPEPLAQSJWMSBF-UHFFFAOYSA-N
MW217.24 g/mol
LogP0.48
Rot. Bonds5

About 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one

2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one (PubChem CID 160898501) has the molecular formula C9H16FN3O2 and a molecular weight of 217.24 g/mol. Its IUPAC name is 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
PubChem CID160898501
Molecular FormulaC9H16FN3O2
Molecular Weight217.24 g/mol
Exact Mass217.12
IUPAC Name2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
SMILESCCC(C)n1nc(CF)n(CCO)c1=O
InChIInChI=1S/C9H16FN3O2/c1-3-7(2)13-9(15)12(4-5-14)8(6-10)11-13/h7,14H,3-6H2,1-2H3
InChIKeySPEPLAQSJWMSBF-UHFFFAOYSA-N
XLogP0.48
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[Ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 70989622
5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
4-(2,2-Difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993471
2-Tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164708136
2-(2,2-Difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773921
4,5-Di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 176774013
3-(fluoromethyl)-1-(2-hydroxyethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953635
1-(3-fluoro-2-hydroxypropyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 165606268
Ethane;5-ethyl-4-(1-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 141816860
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315
2,4-Diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 154642321

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one (CID 160898501) is 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one is CCC(C)n1nc(CF)n(CCO)c1=O.
What is the InChIKey of 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one?
The InChIKey is SPEPLAQSJWMSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O2/c1-3-7(2)13-9(15)12(4-5-14)8(6-10)11-13/h7,14H,3-6H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one?
2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one has a molecular weight of 217.24 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 160898501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).