5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C15H15ClFN3O — CID 170593106

IUPAC5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESC=C(F)CCn1nc2n(c1=O)C(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C15H15ClFN3O/c1-10(17)8-9-19-15(21)20-13(6-7-14(20)18-19)11-2-4-12(16)5-3-11/h2-5,13H,1,6-9H2
InChIKeyUKLKHPATDXVCQV-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.11
Rot. Bonds4

About 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170593106) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170593106
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESC=C(F)CCn1nc2n(c1=O)C(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C15H15ClFN3O/c1-10(17)8-9-19-15(21)20-13(6-7-14(20)18-19)11-2-4-12(16)5-3-11/h2-5,13H,1,6-9H2
InChIKeyUKLKHPATDXVCQV-UHFFFAOYSA-N
XLogP3.11
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5S)-5-(4-chlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 170345594
methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 138664333
ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58011757
5-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-2-oxopentyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 147640075
2-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 15105360
N-benzyl-2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 58011772
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 58012103
6-(4-chlorophenyl)-3-methyl-1-propylpiperidin-2-one
CID 138641914
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride
CID 138629658
(5S)-2-(1-bicyclo[2.1.1]hexanyl)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345518
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
CID 58011897

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170593106) is 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is C=C(F)CCn1nc2n(c1=O)C(c1ccc(Cl)cc1)CC2.
What is the InChIKey of 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is UKLKHPATDXVCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-10(17)8-9-19-15(21)20-13(6-7-14(20)18-19)11-2-4-12(16)5-3-11/h2-5,13H,1,6-9H2.
What are the key properties of 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 307.76 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170593106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).