ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C25H22F3N5O2S2 — CID 144970360

IUPACethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC.Cc1ccc2nc(CSc3nnc(-c4cccs4)n3-c3ccc(OC(F)(F)F)cc3)cc(=O)n2c1
InChIInChI=1S/C23H16F3N5O2S2.C2H6/c1-14-4-9-19-27-15(11-20(32)30(19)12-14)13-35-22-29-28-21(18-3-2-10-34-18)31(22)16-5-7-17(8-6-16)33-23(24,25)26;1-2/h2-12H,13H2,1H3;1-2H3
InChIKeyVUFPTRFZZIKPCQ-UHFFFAOYSA-N
MW545.61 g/mol
LogP6.53
Rot. Bonds6

About ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 144970360) has the molecular formula C25H22F3N5O2S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID144970360
Molecular FormulaC25H22F3N5O2S2
Molecular Weight545.61 g/mol
Exact Mass545.12
IUPAC Nameethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC.Cc1ccc2nc(CSc3nnc(-c4cccs4)n3-c3ccc(OC(F)(F)F)cc3)cc(=O)n2c1
InChIInChI=1S/C23H16F3N5O2S2.C2H6/c1-14-4-9-19-27-15(11-20(32)30(19)12-14)13-35-22-29-28-21(18-3-2-10-34-18)31(22)16-5-7-17(8-6-16)33-23(24,25)26;1-2/h2-12H,13H2,1H3;1-2H3
InChIKeyVUFPTRFZZIKPCQ-UHFFFAOYSA-N
XLogP6.53
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55354994
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46791066
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile
CID 130201657
2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541908
7-methyl-2-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46814093
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8962117
2-[[4-(2-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 118541909
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42901616
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16516385
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7714446
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16532750

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 144970360) is ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CC.Cc1ccc2nc(CSc3nnc(-c4cccs4)n3-c3ccc(OC(F)(F)F)cc3)cc(=O)n2c1.
What is the InChIKey of ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VUFPTRFZZIKPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2S2.C2H6/c1-14-4-9-19-27-15(11-20(32)30(19)12-14)13-35-22-29-28-21(18-3-2-10-34-18)31(22)16-5-7-17(8-6-16)33-23(24,25)26;1-2/h2-12H,13H2,1H3;1-2H3.
What are the key properties of ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 545.61 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-2-[[5-thiophen-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 144970360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).