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

C10H10FN3O — CID 115774395

IUPAC2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C10H10FN3O/c1-13-7-12-14(10(13)15)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKeyPPMDPIAYWXQCBK-UHFFFAOYSA-N
MW207.21 g/mol
LogP0.77
Rot. Bonds2

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

2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 115774395) has the molecular formula C10H10FN3O and a molecular weight of 207.21 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID115774395
Molecular FormulaC10H10FN3O
Molecular Weight207.21 g/mol
Exact Mass207.08
IUPAC Name2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C10H10FN3O/c1-13-7-12-14(10(13)15)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKeyPPMDPIAYWXQCBK-UHFFFAOYSA-N
XLogP0.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 50.77
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-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-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
3-(4-fluorophenyl)-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 2783300
2-(3-fluorobenzyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one
CID 44895030

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 115774395) is 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is PPMDPIAYWXQCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O/c1-13-7-12-14(10(13)15)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 207.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 115774395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).