5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole

C12H13ClFN3 — CID 176894347

IUPAC5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCc1c(F)cc(C2CCC3=NNCN32)cc1Cl
InChIInChI=1S/C12H13ClFN3/c1-7-9(13)4-8(5-10(7)14)11-2-3-12-16-15-6-17(11)12/h4-5,11,15H,2-3,6H2,1H3
InChIKeyDOKNECJYDVPPPQ-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.80
Rot. Bonds1

About 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole

5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 176894347) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID176894347
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCc1c(F)cc(C2CCC3=NNCN32)cc1Cl
InChIInChI=1S/C12H13ClFN3/c1-7-9(13)4-8(5-10(7)14)11-2-3-12-16-15-6-17(11)12/h4-5,11,15H,2-3,6H2,1H3
InChIKeyDOKNECJYDVPPPQ-UHFFFAOYSA-N
XLogP2.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345708
3-(3-chloro-5-fluoro-4-methylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 54155434
1,5-dichloro-3-fluoro-2-methylbenzene;ethane
CID 142574555
(2R,3R)-6-(3-chloro-4-fluorophenyl)-2-methyl-4,7-diazaspiro[2.5]octane-5,8-dione
CID 146096853
1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane
CID 82293523
4-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 81156956
2-(3-chloro-5-fluoro-2,6-dimethylphenyl)piperidine
CID 84801356
1-chloro-5-(difluoromethyl)-3-fluoro-2-methylbenzene
CID 131169868
1-chloro-5-cyclopropyl-2,3-dimethylbenzene
CID 59813088
1-chloro-3-fluoro-5-(fluoromethyl)-2-methylbenzene
CID 131073233
(2S,3R)-3-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1-propan-2-ylpiperidine
CID 141326883
5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751156

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole (CID 176894347) is 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole is Cc1c(F)cc(C2CCC3=NNCN32)cc1Cl.
What is the InChIKey of 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is DOKNECJYDVPPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-7-9(13)4-8(5-10(7)14)11-2-3-12-16-15-6-17(11)12/h4-5,11,15H,2-3,6H2,1H3.
What are the key properties of 5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole?
5-(3-chloro-5-fluoro-4-methylphenyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 253.71 g/mol, XLogP of 2.80, 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)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 176894347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).