methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate

C14H14ClN3O3 — CID 138664333

IUPACmethyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCc2nn(Cc3ccc(Cl)cc3)c(=O)n21
InChIInChI=1S/C14H14ClN3O3/c1-21-13(19)11-6-7-12-16-17(14(20)18(11)12)8-9-2-4-10(15)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyGBFUIUYWIAUFCO-NSHDSACASA-N
MW307.74 g/mol
LogP1.41
Rot. Bonds3

About methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate

methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate (PubChem CID 138664333) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
PubChem CID138664333
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Namemethyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCc2nn(Cc3ccc(Cl)cc3)c(=O)n21
InChIInChI=1S/C14H14ClN3O3/c1-21-13(19)11-6-7-12-16-17(14(20)18(11)12)8-9-2-4-10(15)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyGBFUIUYWIAUFCO-NSHDSACASA-N
XLogP1.41
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate?
The IUPAC name of methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate (CID 138664333) is methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate.
What is the SMILES notation for methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate?
The canonical SMILES for methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate is COC(=O)[C@@H]1CCc2nn(Cc3ccc(Cl)cc3)c(=O)n21.
What is the InChIKey of methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate?
The InChIKey is GBFUIUYWIAUFCO-NSHDSACASA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-21-13(19)11-6-7-12-16-17(14(20)18(11)12)8-9-2-4-10(15)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate?
methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate has a molecular weight of 307.74 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate is sourced from PubChem (CID 138664333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).