5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C19H26FN3 — CID 175613534

IUPAC5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(c1nc2n(n1)C(C1C=CC=CC1)CC2F)C(C)(C)CCC
InChIInChI=1S/C19H26FN3/c1-5-11-19(3,4)13(2)17-21-18-15(20)12-16(23(18)22-17)14-9-7-6-8-10-14/h6-9,14-16H,2,5,10-12H2,1,3-4H3
InChIKeyLKGJAHFJQVAFGH-UHFFFAOYSA-N
MW315.44 g/mol
LogP5.21
Rot. Bonds5

About 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 175613534) has the molecular formula C19H26FN3 and a molecular weight of 315.44 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID175613534
Molecular FormulaC19H26FN3
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(c1nc2n(n1)C(C1C=CC=CC1)CC2F)C(C)(C)CCC
InChIInChI=1S/C19H26FN3/c1-5-11-19(3,4)13(2)17-21-18-15(20)12-16(23(18)22-17)14-9-7-6-8-10-14/h6-9,14-16H,2,5,10-12H2,1,3-4H3
InChIKeyLKGJAHFJQVAFGH-UHFFFAOYSA-N
XLogP5.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-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 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 175613534) is 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C(c1nc2n(n1)C(C1C=CC=CC1)CC2F)C(C)(C)CCC.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is LKGJAHFJQVAFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3/c1-5-11-19(3,4)13(2)17-21-18-15(20)12-16(23(18)22-17)14-9-7-6-8-10-14/h6-9,14-16H,2,5,10-12H2,1,3-4H3.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 315.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 175613534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).