5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one

C12H11ClFN3O — CID 170345708

IUPAC5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1c(F)cc(C2CCc3n[nH]c(=O)n32)cc1Cl
InChIInChI=1S/C12H11ClFN3O/c1-6-8(13)4-7(5-9(6)14)10-2-3-11-15-16-12(18)17(10)11/h4-5,10H,2-3H2,1H3,(H,16,18)
InChIKeyGPJFHOKJKYTEND-UHFFFAOYSA-N
MW267.69 g/mol
LogP2.21
Rot. Bonds1

About 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one

5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345708) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345708
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1c(F)cc(C2CCc3n[nH]c(=O)n32)cc1Cl
InChIInChI=1S/C12H11ClFN3O/c1-6-8(13)4-7(5-9(6)14)10-2-3-11-15-16-12(18)17(10)11/h4-5,10H,2-3H2,1H3,(H,16,18)
InChIKeyGPJFHOKJKYTEND-UHFFFAOYSA-N
XLogP2.21
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole
CID 176894347
(5S)-5-(6-methylpyrazin-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 175958533
(5R)-5-(3,5-difluorophenyl)-5,6-dihydro-2H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-one
CID 170345826
3-(3-chloro-5-fluoro-4-methylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 54155434
(5S)-5-(3,5-difluorophenyl)-5,6-dihydro-2H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-one
CID 175958529
methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 124603306
1,5-dichloro-3-fluoro-2-methylbenzene;ethane
CID 142574555
5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 163778896
3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80545725
(5R)-5-phenyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-one
CID 170345812
(3R)-3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 86345042
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 9347127

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345708) is 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one is Cc1c(F)cc(C2CCc3n[nH]c(=O)n32)cc1Cl.
What is the InChIKey of 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is GPJFHOKJKYTEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c1-6-8(13)4-7(5-9(6)14)10-2-3-11-15-16-12(18)17(10)11/h4-5,10H,2-3H2,1H3,(H,16,18).
What are the key properties of 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 267.69 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).