2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one

C7H12FN3O — CID 173102465

IUPAC2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C[C@H](C)F)c(=O)n1C
InChIInChI=1S/C7H12FN3O/c1-5(8)4-11-7(12)10(3)6(2)9-11/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyXQOMTCDOVGXCIG-YFKPBYRVSA-N
MW173.19 g/mol
LogP0.25
Rot. Bonds2

About 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one

2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 173102465) has the molecular formula C7H12FN3O and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID173102465
Molecular FormulaC7H12FN3O
Molecular Weight173.19 g/mol
Exact Mass173.10
IUPAC Name2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C[C@H](C)F)c(=O)n1C
InChIInChI=1S/C7H12FN3O/c1-5(8)4-11-7(12)10(3)6(2)9-11/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyXQOMTCDOVGXCIG-YFKPBYRVSA-N
XLogP0.25
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4,5-trimethyl-
CID 143499
4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
2-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20731851
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
5-(Difluoromethyl)-4-methyl-2-pentyl-1,2,4-triazol-3-one
CID 70362030
4-(Fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 89276568
3,4-dimethyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 121388318
5-(1,1-Difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 130288057
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
5-(1-Fluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 141913164
2-Methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 149258542
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 173102465) is 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C[C@H](C)F)c(=O)n1C.
What is the InChIKey of 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is XQOMTCDOVGXCIG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12FN3O/c1-5(8)4-11-7(12)10(3)6(2)9-11/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 173.19 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 173102465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).