1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile

C12H13FN4 — CID 175613427

IUPAC1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile
SMILESC=C(c1nc2n(n1)C(C)CC2F)C1(C#N)CC1
InChIInChI=1S/C12H13FN4/c1-7-5-9(13)11-15-10(16-17(7)11)8(2)12(6-14)3-4-12/h7,9H,2-5H2,1H3
InChIKeyQKMLFHVISUHRDM-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.57
Rot. Bonds2

About 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile

1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile (PubChem CID 175613427) has the molecular formula C12H13FN4 and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile
PubChem CID175613427
Molecular FormulaC12H13FN4
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC Name1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile
SMILESC=C(c1nc2n(n1)C(C)CC2F)C1(C#N)CC1
InChIInChI=1S/C12H13FN4/c1-7-5-9(13)11-15-10(16-17(7)11)8(2)12(6-14)3-4-12/h7,9H,2-5H2,1H3
InChIKeyQKMLFHVISUHRDM-UHFFFAOYSA-N
XLogP2.57
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 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) is 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile is C=C(c1nc2n(n1)C(C)CC2F)C1(C#N)CC1.
What is the InChIKey of 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile?
The InChIKey is QKMLFHVISUHRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4/c1-7-5-9(13)11-15-10(16-17(7)11)8(2)12(6-14)3-4-12/h7,9H,2-5H2,1H3.
What are the key properties of 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile?
1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile has a molecular weight of 232.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175613427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).