2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H18FN3S — CID 142577369

IUPAC2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C=C(C(\F)=C/C)/C1CCc2nc(SCC)nn21
InChIInChI=1S/C14H18FN3S/c1-4-7-10(11(15)5-2)12-8-9-13-16-14(19-6-3)17-18(12)13/h4-5,7,12H,1,6,8-9H2,2-3H3/b10-7+,11-5+
InChIKeyHAQGOKSRPYNPJR-OLZFMVIBSA-N
MW279.38 g/mol
LogP3.86
Rot. Bonds5

About 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 142577369) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID142577369
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C=C(C(\F)=C/C)/C1CCc2nc(SCC)nn21
InChIInChI=1S/C14H18FN3S/c1-4-7-10(11(15)5-2)12-8-9-13-16-14(19-6-3)17-18(12)13/h4-5,7,12H,1,6,8-9H2,2-3H3/b10-7+,11-5+
InChIKeyHAQGOKSRPYNPJR-OLZFMVIBSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Related Compounds

2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138515736
2-[[(5S,7S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605411
7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605436
2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605447
(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-[(S)-methylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605464
2-[(S)-[(5S,7S)-7-fluoro-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605483
(5S,7S)-2-[2-(difluoromethoxy)ethylsulfonyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605486
(5S,7S)-2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605515
2-[(S)-[(5S,7S)-7-fluoro-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfinyl]acetonitrile
CID 138605526
(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605528
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(R)-cyclopropylsulfinyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605532
5-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-4-yl]-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577257

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 142577369) is 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C/C=C(C(\F)=C/C)/C1CCc2nc(SCC)nn21.
What is the InChIKey of 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is HAQGOKSRPYNPJR-OLZFMVIBSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-4-7-10(11(15)5-2)12-8-9-13-16-14(19-6-3)17-18(12)13/h4-5,7,12H,1,6,8-9H2,2-3H3/b10-7+,11-5+.
What are the key properties of 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 279.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 142577369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).