1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one

C14H14ClN3O — CID 137412408

IUPAC1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
SMILESCCC(=O)c1nc2n(n1)[C@H](c1ccccc1Cl)CC2
InChIInChI=1S/C14H14ClN3O/c1-2-12(19)14-16-13-8-7-11(18(13)17-14)9-5-3-4-6-10(9)15/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1
InChIKeyVCCSKRSVEIVDEZ-NSHDSACASA-N
MW275.74 g/mol
LogP3.06
Rot. Bonds3

About 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one

1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one (PubChem CID 137412408) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
PubChem CID137412408
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
SMILESCCC(=O)c1nc2n(n1)[C@H](c1ccccc1Cl)CC2
InChIInChI=1S/C14H14ClN3O/c1-2-12(19)14-16-13-8-7-11(18(13)17-14)9-5-3-4-6-10(9)15/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1
InChIKeyVCCSKRSVEIVDEZ-NSHDSACASA-N
XLogP3.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one with MolForge

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Related Compounds

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CID 137408242
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CID 137408013
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CID 137408022
US11098058, Example 64
CID 137408035
US11098058, Example 106
CID 137408051
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CID 137408056
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CID 137408060
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CID 137408094
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CID 137408105
US11098058, Example 13
CID 137408116
US11098058, Example 38
CID 137408119

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The IUPAC name of 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one (CID 137412408) is 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one is CCC(=O)c1nc2n(n1)[C@H](c1ccccc1Cl)CC2.
What is the InChIKey of 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The InChIKey is VCCSKRSVEIVDEZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-2-12(19)14-16-13-8-7-11(18(13)17-14)9-5-3-4-6-10(9)15/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one has a molecular weight of 275.74 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one is sourced from PubChem (CID 137412408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).