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

C19H25FN6 — CID 142996643

IUPAC8-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
SMILESC/C=C(F)\C=C(/CC)c1nccn1CC1=C(CC)C2N=C(C)NN2C=N1
InChIInChI=1S/C19H25FN6/c1-5-14(10-15(20)6-2)18-21-8-9-25(18)11-17-16(7-3)19-23-13(4)24-26(19)12-22-17/h6,8-10,12,19H,5,7,11H2,1-4H3,(H,23,24)/b14-10+,15-6+
InChIKeyNRBSKXRZCXSRIQ-UTAOHBQKSA-N
MW356.45 g/mol
LogP3.82
Rot. Bonds6

About 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

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 (PubChem CID 142996643) has the molecular formula C19H25FN6 and a molecular weight of 356.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID142996643
Molecular FormulaC19H25FN6
Molecular Weight356.45 g/mol
Exact Mass356.21
IUPAC Name8-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
SMILESC/C=C(F)\C=C(/CC)c1nccn1CC1=C(CC)C2N=C(C)NN2C=N1
InChIInChI=1S/C19H25FN6/c1-5-14(10-15(20)6-2)18-21-8-9-25(18)11-17-16(7-3)19-23-13(4)24-26(19)12-22-17/h6,8-10,12,19H,5,7,11H2,1-4H3,(H,23,24)/b14-10+,15-6+
InChIKeyNRBSKXRZCXSRIQ-UTAOHBQKSA-N
XLogP3.82
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(imidazol-1-ylmethyl)-2-methyl-1H-pyrrolo[2,3-h]quinoline
CID 136244612
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CID 142827325
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
6-[2-(2-methylimidazol-1-yl)ethyl]-1H-triazine-2,4-diamine
CID 69768430
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CID 86638086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(F)\C=C(/CC)c1nccn1CC1=C(CC)C2N=C(C)NN2C=N1.
What is the InChIKey of 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?
The InChIKey is NRBSKXRZCXSRIQ-UTAOHBQKSA-N. The full InChI is InChI=1S/C19H25FN6/c1-5-14(10-15(20)6-2)18-21-8-9-25(18)11-17-16(7-3)19-23-13(4)24-26(19)12-22-17/h6,8-10,12,19H,5,7,11H2,1-4H3,(H,23,24)/b14-10+,15-6+.
What are the key properties of 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?
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 has a molecular weight of 356.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142996643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).