2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C12H14F3N3 — CID 175612960

IUPAC2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(c1nc2n(n1)C(C(C)(F)F)CC2F)C1CC1
InChIInChI=1S/C12H14F3N3/c1-6(7-3-4-7)10-16-11-8(13)5-9(12(2,14)15)18(11)17-10/h7-9H,1,3-5H2,2H3
InChIKeyWHQFRIZDLGGCPD-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.31
Rot. Bonds3

About 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 175612960) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID175612960
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(c1nc2n(n1)C(C(C)(F)F)CC2F)C1CC1
InChIInChI=1S/C12H14F3N3/c1-6(7-3-4-7)10-16-11-8(13)5-9(12(2,14)15)18(11)17-10/h7-9H,1,3-5H2,2H3
InChIKeyWHQFRIZDLGGCPD-UHFFFAOYSA-N
XLogP3.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(5S,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412602
5-(1,1-difluoropropyl)-7-fluoro-N-methoxy-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 137408191
1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile
CID 175613427
7-fluoro-5-phenyl-2-prop-1-en-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175611407
5-cyclopropyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
CID 137408406
cyclopropyl-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408307
cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408330
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2,2-dimethylpropan-1-one
CID 137408057
cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137409224
cyclopropyl-[7-fluoro-5-[(2E,4Z)-3-fluorohepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 142515020
(5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
CID 137412536
cyclopropyl-[(5S,7R)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone;cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 161323358

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 175612960) is 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C(c1nc2n(n1)C(C(C)(F)F)CC2F)C1CC1.
What is the InChIKey of 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is WHQFRIZDLGGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-6(7-3-4-7)10-16-11-8(13)5-9(12(2,14)15)18(11)17-10/h7-9H,1,3-5H2,2H3.
What are the key properties of 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 257.26 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylethenyl)-5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 175612960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).