ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine

C21H31F2N7 — CID 142996712

IUPACethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESC/C=C\N=C\CF.C=C.CC1=NNC2C(CCCF)=C(Cn3ccnc3C)N=CN12
InChIInChI=1S/C14H19FN6.C5H8FN.C2H4/c1-10-16-6-7-20(10)8-13-12(4-3-5-15)14-19-18-11(2)21(14)9-17-13;1-2-4-7-5-3-6;1-2/h6-7,9,14,19H,3-5,8H2,1-2H3;2,4-5H,3H2,1H3;1-2H2/b;4-2-,7-5+;
InChIKeyYBNJSOGJTJDFHD-KACFXZSUSA-N
MW419.52 g/mol
LogP4.16
Rot. Bonds7

About ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine

ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 142996712) has the molecular formula C21H31F2N7 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Nameethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID142996712
Molecular FormulaC21H31F2N7
Molecular Weight419.52 g/mol
Exact Mass419.26
IUPAC Nameethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESC/C=C\N=C\CF.C=C.CC1=NNC2C(CCCF)=C(Cn3ccnc3C)N=CN12
InChIInChI=1S/C14H19FN6.C5H8FN.C2H4/c1-10-16-6-7-20(10)8-13-12(4-3-5-15)14-19-18-11(2)21(14)9-17-13;1-2-4-7-5-3-6;1-2/h6-7,9,14,19H,3-5,8H2,1-2H3;2,4-5H,3H2,1H3;1-2H2/b;4-2-,7-5+;
InChIKeyYBNJSOGJTJDFHD-KACFXZSUSA-N
XLogP4.16
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
4-[[1-ethyl-4-[1-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]-1-methyl-2H-pyrazolo[4,3-d]pyrimidine
CID 176044990
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996621
8-(3-Fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996713
(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996742
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine
CID 67181928
N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
CID 142996601
N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene
CID 142996605
but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996610

Frequently Asked Questions

What is the IUPAC name of ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 142996712) is ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine is C/C=C\N=C\CF.C=C.CC1=NNC2C(CCCF)=C(Cn3ccnc3C)N=CN12.
What is the InChIKey of ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is YBNJSOGJTJDFHD-KACFXZSUSA-N. The full InChI is InChI=1S/C14H19FN6.C5H8FN.C2H4/c1-10-16-6-7-20(10)8-13-12(4-3-5-15)14-19-18-11(2)21(14)9-17-13;1-2-4-7-5-3-6;1-2/h6-7,9,14,19H,3-5,8H2,1-2H3;2,4-5H,3H2,1H3;1-2H2/b;4-2-,7-5+;.
What are the key properties of ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 419.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 142996712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).