2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one

C9H13F2N3O — CID 164633203

IUPAC2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C[C@H]2CCCC2(F)F)c1=O
InChIInChI=1S/C9H13F2N3O/c1-13-6-12-14(8(13)15)5-7-3-2-4-9(7,10)11/h6-7H,2-5H2,1H3/t7-/m1/s1
InChIKeyIWYGVTRHYTUUGZ-SSDOTTSWSA-N
MW217.22 g/mol
LogP1.02
Rot. Bonds2

About 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one

2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 164633203) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID164633203
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C[C@H]2CCCC2(F)F)c1=O
InChIInChI=1S/C9H13F2N3O/c1-13-6-12-14(8(13)15)5-7-3-2-4-9(7,10)11/h6-7H,2-5H2,1H3/t7-/m1/s1
InChIKeyIWYGVTRHYTUUGZ-SSDOTTSWSA-N
XLogP1.02
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-1-(2,2-difluoroethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953791
1-(cyclopentylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953638
2-[(3,3-Difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 131182120
2-[(3,3-Difluorocyclopentyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 132286799
2-[(2,2-Difluorocyclopentyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 132299274
2-[(2,2-Difluorocyclopentyl)methyl]-1-methyl-1,2,4-triazol-3-one
CID 132299646
4-[(2,2-Difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one
CID 167992895
2-(2-Ethylhexyl)-4-methyl-1,2,4-triazol-3-one
CID 104626133
2-(Cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 115774444

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one (CID 164633203) is 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(C[C@H]2CCCC2(F)F)c1=O.
What is the InChIKey of 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is IWYGVTRHYTUUGZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-13-6-12-14(8(13)15)5-7-3-2-4-9(7,10)11/h6-7H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one?
2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 217.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 164633203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).