3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

C6H10FN3O — CID 157020661

IUPAC3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(CF)n[nH]c1=O
InChIInChI=1S/C6H10FN3O/c1-4(2)10-5(3-7)8-9-6(10)11/h4H,3H2,1-2H3,(H,9,11)
InChIKeyMSZDRMXCLDHLDO-UHFFFAOYSA-N
MW159.16 g/mol
LogP0.62
Rot. Bonds2

About 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 157020661) has the molecular formula C6H10FN3O and a molecular weight of 159.16 g/mol. Its IUPAC name is 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID157020661
Molecular FormulaC6H10FN3O
Molecular Weight159.16 g/mol
Exact Mass159.08
IUPAC Name3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(CF)n[nH]c1=O
InChIInChI=1S/C6H10FN3O/c1-4(2)10-5(3-7)8-9-6(10)11/h4H,3H2,1-2H3,(H,9,11)
InChIKeyMSZDRMXCLDHLDO-UHFFFAOYSA-N
XLogP0.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 104346
4-Cyclopropyl-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 384779
4-ethyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235074
4-ethyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11084494
4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 54017787
4-cyclopropyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 67175077
4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 89205969
4-cyclopropyl-3-(fluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 117848254
3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 141034589
4-(1-fluoroethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 142597330
3-(fluoromethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 154642103
4-Ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993212

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 157020661) is 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(CF)n[nH]c1=O.
What is the InChIKey of 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is MSZDRMXCLDHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN3O/c1-4(2)10-5(3-7)8-9-6(10)11/h4H,3H2,1-2H3,(H,9,11).
What are the key properties of 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 159.16 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 157020661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).