(E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

C28H23N5OS — CID 166627954

IUPAC(E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
SMILESC=CCSc1nc2nc(C)cc(Nc3ccc(C(=O)/C=C/c4ccc5ccccc5c4)cc3)n2n1
InChIInChI=1S/C28H23N5OS/c1-3-16-35-28-31-27-29-19(2)17-26(33(27)32-28)30-24-13-11-22(12-14-24)25(34)15-9-20-8-10-21-6-4-5-7-23(21)18-20/h3-15,17-18,30H,1,16H2,2H3/b15-9+
InChIKeyPTFZVWCQXILDIS-OQLLNIDSSA-N
MW477.59 g/mol
LogP6.50
Rot. Bonds8

About (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

(E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 166627954) has the molecular formula C28H23N5OS and a molecular weight of 477.59 g/mol. Its IUPAC name is (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
PubChem CID166627954
Molecular FormulaC28H23N5OS
Molecular Weight477.59 g/mol
Exact Mass477.16
IUPAC Name(E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
SMILESC=CCSc1nc2nc(C)cc(Nc3ccc(C(=O)/C=C/c4ccc5ccccc5c4)cc3)n2n1
InChIInChI=1S/C28H23N5OS/c1-3-16-35-28-31-27-29-19(2)17-26(33(27)32-28)30-24-13-11-22(12-14-24)25(34)15-9-20-8-10-21-6-4-5-7-23(21)18-20/h3-15,17-18,30H,1,16H2,2H3/b15-9+
InChIKeyPTFZVWCQXILDIS-OQLLNIDSSA-N
XLogP6.50
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one with MolForge

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Related Compounds

CID 162366971
CID 162366971
(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-phenylprop-2-en-1-one
CID 162660384
1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone
CID 162671891
(E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166626132
(E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166626360
(E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166626558
(E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one
CID 166627094
(E)-1-[4-[[5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166628863
(E)-1-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166629005
(E)-1-[4-[[5-methyl-2-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166629880
(E)-1-[4-[[2-[(2-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166629937
(E)-1-[4-[[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166630544

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (CID 166627954) is (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is C=CCSc1nc2nc(C)cc(Nc3ccc(C(=O)/C=C/c4ccc5ccccc5c4)cc3)n2n1.
What is the InChIKey of (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is PTFZVWCQXILDIS-OQLLNIDSSA-N. The full InChI is InChI=1S/C28H23N5OS/c1-3-16-35-28-31-27-29-19(2)17-26(33(27)32-28)30-24-13-11-22(12-14-24)25(34)15-9-20-8-10-21-6-4-5-7-23(21)18-20/h3-15,17-18,30H,1,16H2,2H3/b15-9+.
What are the key properties of (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?
(E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 477.59 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 166627954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).