(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

C32H24N6O3S — CID 166629880

IUPAC(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
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCc3ccccc3[N+](=O)[O-])nc2n1
InChIInChI=1S/C32H24N6O3S/c1-21-18-30(37-31(33-21)35-32(36-37)42-20-26-8-4-5-9-28(26)38(40)41)34-27-15-13-24(14-16-27)29(39)17-11-22-10-12-23-6-2-3-7-25(23)19-22/h2-19,34H,20H2,1H3/b17-11+
InChIKeyAORGOZXYWRMZFQ-GZTJUZNOSA-N
MW572.65 g/mol
LogP7.43
Rot. Bonds9

About (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

(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 (PubChem CID 166629880) has the molecular formula C32H24N6O3S and a molecular weight of 572.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166629880
Molecular FormulaC32H24N6O3S
Molecular Weight572.65 g/mol
Exact Mass572.16
IUPAC Name(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
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCc3ccccc3[N+](=O)[O-])nc2n1
InChIInChI=1S/C32H24N6O3S/c1-21-18-30(37-31(33-21)35-32(36-37)42-20-26-8-4-5-9-28(26)38(40)41)34-27-15-13-24(14-16-27)29(39)17-11-22-10-12-23-6-2-3-7-25(23)19-22/h2-19,34H,20H2,1H3/b17-11+
InChIKeyAORGOZXYWRMZFQ-GZTJUZNOSA-N
XLogP7.43
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCc3ccccc3[N+](=O)[O-])nc2n1.
What is the InChIKey of (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?
The InChIKey is AORGOZXYWRMZFQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C32H24N6O3S/c1-21-18-30(37-31(33-21)35-32(36-37)42-20-26-8-4-5-9-28(26)38(40)41)34-27-15-13-24(14-16-27)29(39)17-11-22-10-12-23-6-2-3-7-25(23)19-22/h2-19,34H,20H2,1H3/b17-11+.
What are the key properties of (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?
(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 has a molecular weight of 572.65 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166629880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).