ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene

C21H36N6S — CID 142996685

IUPACethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene
SMILESC/C=C\SC(C)C.CC.CCCC1=C(Cn2ccnc2)N=CN2NC(C)=NC12
InChIInChI=1S/C13H18N6.C6H12S.C2H6/c1-3-4-11-12(7-18-6-5-14-8-18)15-9-19-13(11)16-10(2)17-19;1-4-5-7-6(2)3;1-2/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,16,17);4-6H,1-3H3;1-2H3/b;5-4-;
InChIKeyPFBDYFOGEOOOHO-FXHNQCOHSA-N
MW404.63 g/mol
LogP5.23
Rot. Bonds6

About ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene

ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene (PubChem CID 142996685) has the molecular formula C21H36N6S and a molecular weight of 404.63 g/mol. Its IUPAC name is ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene.

Molecular Properties

Compound Nameethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene
PubChem CID142996685
Molecular FormulaC21H36N6S
Molecular Weight404.63 g/mol
Exact Mass404.27
IUPAC Nameethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene
SMILESC/C=C\SC(C)C.CC.CCCC1=C(Cn2ccnc2)N=CN2NC(C)=NC12
InChIInChI=1S/C13H18N6.C6H12S.C2H6/c1-3-4-11-12(7-18-6-5-14-8-18)15-9-19-13(11)16-10(2)17-19;1-4-5-7-6(2)3;1-2/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,16,17);4-6H,1-3H3;1-2H3/b;5-4-;
InChIKeyPFBDYFOGEOOOHO-FXHNQCOHSA-N
XLogP5.23
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene with MolForge

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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
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
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine
CID 67181928
4-(4-imidazol-1-yl-2,3-dihydrothiophen-2-yl)-1H-pyridazine-6-thione
CID 141547983
ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene
CID 142996614
ethane;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 142996620
(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
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
ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996732
N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane
CID 142996737
2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine
CID 67181929
N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide
CID 142996606

Frequently Asked Questions

What is the IUPAC name of ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene?
The IUPAC name of ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene (CID 142996685) is ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene.
What is the SMILES notation for ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene?
The canonical SMILES for ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene is C/C=C\SC(C)C.CC.CCCC1=C(Cn2ccnc2)N=CN2NC(C)=NC12.
What is the InChIKey of ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene?
The InChIKey is PFBDYFOGEOOOHO-FXHNQCOHSA-N. The full InChI is InChI=1S/C13H18N6.C6H12S.C2H6/c1-3-4-11-12(7-18-6-5-14-8-18)15-9-19-13(11)16-10(2)17-19;1-4-5-7-6(2)3;1-2/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,16,17);4-6H,1-3H3;1-2H3/b;5-4-;.
What are the key properties of ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene?
ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene has a molecular weight of 404.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine;(Z)-1-propan-2-ylsulfanylprop-1-ene is sourced from PubChem (CID 142996685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).