(2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine

C18H24FN7 — CID 142996629

IUPAC(2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCCCC1=C(Cn2ccnc2)N=CN2C1=NNC2C.[H]/N=C/C(F)=C\C=C
InChIInChI=1S/C13H18N6.C5H6FN/c1-3-4-11-12(7-18-6-5-14-8-18)15-9-19-10(2)16-17-13(11)19;1-2-3-5(6)4-7/h5-6,8-10,16H,3-4,7H2,1-2H3;2-4,7H,1H2/b;5-3+,7-4+
InChIKeyTUHUMBLVLWTLSN-ASOYATJJSA-N
MW357.44 g/mol
LogP3.22
Rot. Bonds6

About (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine

(2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 142996629) has the molecular formula C18H24FN7 and a molecular weight of 357.44 g/mol. Its IUPAC name is (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name(2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID142996629
Molecular FormulaC18H24FN7
Molecular Weight357.44 g/mol
Exact Mass357.21
IUPAC Name(2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCCCC1=C(Cn2ccnc2)N=CN2C1=NNC2C.[H]/N=C/C(F)=C\C=C
InChIInChI=1S/C13H18N6.C5H6FN/c1-3-4-11-12(7-18-6-5-14-8-18)15-9-19-10(2)16-17-13(11)19;1-2-3-5(6)4-7/h5-6,8-10,16H,3-4,7H2,1-2H3;2-4,7H,1H2/b;5-3+,7-4+
InChIKeyTUHUMBLVLWTLSN-ASOYATJJSA-N
XLogP3.22
TPSA81.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3-imidazol-1-ylpropylamino)-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71002969
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
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
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
3-(5H-imidazo[1,2-b]pyridazin-6-ylidene)-1-methyl-5-(trifluoromethyl)-2H-pyridin-6-imine
CID 162585337
2-(3-imidazol-1-ylpropyl)-4-methyl-3H-pyridazino[4,5-b]indolizine
CID 20075506
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine
CID 67181928
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine;dihydrochloride
CID 67182312
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 142996629) is (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine is CCCC1=C(Cn2ccnc2)N=CN2C1=NNC2C.[H]/N=C/C(F)=C\C=C.
What is the InChIKey of (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is TUHUMBLVLWTLSN-ASOYATJJSA-N. The full InChI is InChI=1S/C13H18N6.C5H6FN/c1-3-4-11-12(7-18-6-5-14-8-18)15-9-19-10(2)16-17-13(11)19;1-2-3-5(6)4-7/h5-6,8-10,16H,3-4,7H2,1-2H3;2-4,7H,1H2/b;5-3+,7-4+.
What are the key properties of (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
(2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 357.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 142996629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).