5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one

C12H13ClFN3O2 — CID 167496199

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CCO)c1=O
InChIInChI=1S/C12H13ClFN3O2/c1-16-12(19)17(5-6-18)11(15-16)7-8-9(13)3-2-4-10(8)14/h2-4,18H,5-7H2,1H3
InChIKeyULTAAVCTYXCPRL-UHFFFAOYSA-N
MW285.71 g/mol
LogP0.96
Rot. Bonds4

About 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one

5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496199) has the molecular formula C12H13ClFN3O2 and a molecular weight of 285.71 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID167496199
Molecular FormulaC12H13ClFN3O2
Molecular Weight285.71 g/mol
Exact Mass285.07
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CCO)c1=O
InChIInChI=1S/C12H13ClFN3O2/c1-16-12(19)17(5-6-18)11(15-16)7-8-9(13)3-2-4-10(8)14/h2-4,18H,5-7H2,1H3
InChIKeyULTAAVCTYXCPRL-UHFFFAOYSA-N
XLogP0.96
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one
CID 167496179
2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392915
3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394879
3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 135371362
3-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1,2,4-oxadiazol-5-one
CID 135369026
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
2-(2-chloro-6-fluorophenyl)-1-(1-methylimidazol-4-yl)ethanone
CID 107976486
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368934
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one
CID 135368967
5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482338
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
CID 171482317
4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81068088

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one (CID 167496199) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2c(F)cccc2Cl)n(CCO)c1=O.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is ULTAAVCTYXCPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2/c1-16-12(19)17(5-6-18)11(15-16)7-8-9(13)3-2-4-10(8)14/h2-4,18H,5-7H2,1H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one?
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 285.71 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).