(5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C18H21F2N3 — CID 175613342

IUPAC(5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(c1nc2n(n1)[C@@H](C1(C)C=CC=CC1)CC2)C1CC(F)(F)C1
InChIInChI=1S/C18H21F2N3/c1-12(13-10-18(19,20)11-13)16-21-15-7-6-14(23(15)22-16)17(2)8-4-3-5-9-17/h3-5,8,13-14H,1,6-7,9-11H2,2H3/t14-,17?/m1/s1
InChIKeyJQKOTHAPFDOPQM-XPCCGILXSA-N
MW317.38 g/mol
LogP4.35
Rot. Bonds3

About (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 175613342) has the molecular formula C18H21F2N3 and a molecular weight of 317.38 g/mol. Its IUPAC name is (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID175613342
Molecular FormulaC18H21F2N3
Molecular Weight317.38 g/mol
Exact Mass317.17
IUPAC Name(5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(c1nc2n(n1)[C@@H](C1(C)C=CC=CC1)CC2)C1CC(F)(F)C1
InChIInChI=1S/C18H21F2N3/c1-12(13-10-18(19,20)11-13)16-21-15-7-6-14(23(15)22-16)17(2)8-4-3-5-9-17/h3-5,8,13-14H,1,6-7,9-11H2,2H3/t14-,17?/m1/s1
InChIKeyJQKOTHAPFDOPQM-XPCCGILXSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-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 (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 175613342) is (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-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 (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C(c1nc2n(n1)[C@@H](C1(C)C=CC=CC1)CC2)C1CC(F)(F)C1.
What is the InChIKey of (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is JQKOTHAPFDOPQM-XPCCGILXSA-N. The full InChI is InChI=1S/C18H21F2N3/c1-12(13-10-18(19,20)11-13)16-21-15-7-6-14(23(15)22-16)17(2)8-4-3-5-9-17/h3-5,8,13-14H,1,6-7,9-11H2,2H3/t14-,17?/m1/s1.
What are the key properties of (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-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 317.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-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 175613342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).