(5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H16FN3 — CID 167297148

IUPAC(5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=Cc1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C14H16FN3/c1-3-12-16-13-10(15)9-11(18(13)17-12)14(2)7-5-4-6-8-14/h3-7,10-11H,1,8-9H2,2H3/t10-,11-,14?/m0/s1
InChIKeyWBKOUHWSPSTSBY-RFMBEDMFSA-N
MW245.30 g/mol
LogP3.40
Rot. Bonds2

About (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297148) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297148
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name(5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=Cc1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C14H16FN3/c1-3-12-16-13-10(15)9-11(18(13)17-12)14(2)7-5-4-6-8-14/h3-7,10-11H,1,8-9H2,2H3/t10-,11-,14?/m0/s1
InChIKeyWBKOUHWSPSTSBY-RFMBEDMFSA-N
XLogP3.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297148) is (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=Cc1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is WBKOUHWSPSTSBY-RFMBEDMFSA-N. The full InChI is InChI=1S/C14H16FN3/c1-3-12-16-13-10(15)9-11(18(13)17-12)14(2)7-5-4-6-8-14/h3-7,10-11H,1,8-9H2,2H3/t10-,11-,14?/m0/s1.
What are the key properties of (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 245.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).