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

C10H9F2N3O — CID 115774474

IUPAC2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2cccc(F)c2F)c1=O
InChIInChI=1S/C10H9F2N3O/c1-14-6-13-15(10(14)16)5-7-3-2-4-8(11)9(7)12/h2-4,6H,5H2,1H3
InChIKeyAQSIMHRMRZWYIP-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.91
Rot. Bonds2

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

2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 115774474) has the molecular formula C10H9F2N3O and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID115774474
Molecular FormulaC10H9F2N3O
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2cccc(F)c2F)c1=O
InChIInChI=1S/C10H9F2N3O/c1-14-6-13-15(10(14)16)5-7-3-2-4-8(11)9(7)12/h2-4,6H,5H2,1H3
InChIKeyAQSIMHRMRZWYIP-UHFFFAOYSA-N
XLogP0.91
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.91
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-dimethyl-5-phenyl-
CID 120469
4-Ethyl-2,4-dihydro-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one
CID 120470
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-fluorophenyl)-4-methyl-
CID 3087750
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-ethyl-2-methyl-5-(3-(trifluoromethyl)phenyl)-
CID 3075982
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2-ethyl-4-methyl-5-phenyl-
CID 3087745
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-(4-fluorophenyl)-
CID 3087748
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(2-fluorophenyl)-4-methyl-
CID 3088272
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-(2-fluorophenyl)-
CID 3088273
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-(4-methylphenyl)-
CID 3088277
1,3-Dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea
CID 121440015
1-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135744728
2-[(3-Chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 91662266

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 115774474) is 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(Cc2cccc(F)c2F)c1=O.
What is the InChIKey of 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is AQSIMHRMRZWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O/c1-14-6-13-15(10(14)16)5-7-3-2-4-8(11)9(7)12/h2-4,6H,5H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 225.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 115774474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).