cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid

C13H15ClF2N4O3 — CID 166271028

IUPACcis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)Cl)C2)C1
InChIInChI=1S/C13H15ClF2N4O3/c14-13(15,16)12-18-17-9-6-19(3-4-20(9)12)10(21)7-1-2-8(5-7)11(22)23/h7-8H,1-6H2,(H,22,23)/t7-,8+/m0/s1
InChIKeyOITZIHASNPGUPZ-JGVFFNPUSA-N
MW348.74 g/mol
LogP1.41
Rot. Bonds3

About cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 166271028) has the molecular formula C13H15ClF2N4O3 and a molecular weight of 348.74 g/mol. Its IUPAC name is cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID166271028
Molecular FormulaC13H15ClF2N4O3
Molecular Weight348.74 g/mol
Exact Mass348.08
IUPAC Namecis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)Cl)C2)C1
InChIInChI=1S/C13H15ClF2N4O3/c14-13(15,16)12-18-17-9-6-19(3-4-20(9)12)10(21)7-1-2-8(5-7)11(22)23/h7-8H,1-6H2,(H,22,23)/t7-,8+/m0/s1
InChIKeyOITZIHASNPGUPZ-JGVFFNPUSA-N
XLogP1.41
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid (CID 166271028) is cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)Cl)C2)C1.
What is the InChIKey of cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is OITZIHASNPGUPZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H15ClF2N4O3/c14-13(15,16)12-18-17-9-6-19(3-4-20(9)12)10(21)7-1-2-8(5-7)11(22)23/h7-8H,1-6H2,(H,22,23)/t7-,8+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 348.74 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166271028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).