1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one

C15H18ClN3O — CID 137412428

IUPAC1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
SMILESC=C(/C(Cl)=C\C=C/C)[C@@H]1CCc2nc(C(=O)CC)nn21
InChIInChI=1S/C15H18ClN3O/c1-4-6-7-11(16)10(3)12-8-9-14-17-15(13(20)5-2)18-19(12)14/h4,6-7,12H,3,5,8-9H2,1-2H3/b6-4-,11-7+/t12-/m0/s1
InChIKeyNMFNHBXHHCVYGK-QSFOOOFLSA-N
MW291.78 g/mol
LogP3.61
Rot. Bonds5

About 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one

1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one (PubChem CID 137412428) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
PubChem CID137412428
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
SMILESC=C(/C(Cl)=C\C=C/C)[C@@H]1CCc2nc(C(=O)CC)nn21
InChIInChI=1S/C15H18ClN3O/c1-4-6-7-11(16)10(3)12-8-9-14-17-15(13(20)5-2)18-19(12)14/h4,6-7,12H,3,5,8-9H2,1-2H3/b6-4-,11-7+/t12-/m0/s1
InChIKeyNMFNHBXHHCVYGK-QSFOOOFLSA-N
XLogP3.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The IUPAC name of 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one (CID 137412428) is 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-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-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one is C=C(/C(Cl)=C\C=C/C)[C@@H]1CCc2nc(C(=O)CC)nn21.
What is the InChIKey of 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The InChIKey is NMFNHBXHHCVYGK-QSFOOOFLSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-4-6-7-11(16)10(3)12-8-9-14-17-15(13(20)5-2)18-19(12)14/h4,6-7,12H,3,5,8-9H2,1-2H3/b6-4-,11-7+/t12-/m0/s1.
What are the key properties of 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one has a molecular weight of 291.78 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one is sourced from PubChem (CID 137412428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).