(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine

C40H32N10O5S2 — CID 23660607

IUPAC(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
SMILESCOc1c(CSc2nnc(-c3ccccc3)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc(C)cc1CSc1nnc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H32N10O5S2/c1-27-21-32(25-56-39-45-43-37(30-9-5-3-6-10-30)47(39)41-23-28-13-17-34(18-14-28)49(51)52)36(55-2)33(22-27)26-57-40-46-44-38(31-11-7-4-8-12-31)48(40)42-24-29-15-19-35(20-16-29)50(53)54/h3-24H,25-26H2,1-2H3/b41-23+,42-24+
InChIKeyPNSYKIWZYBEOHR-WAJJMWJGSA-N
MW796.90 g/mol
LogP8.69
Rot. Bonds15

About (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine

(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine (PubChem CID 23660607) has the molecular formula C40H32N10O5S2 and a molecular weight of 796.90 g/mol. Its IUPAC name is (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
PubChem CID23660607
Molecular FormulaC40H32N10O5S2
Molecular Weight796.90 g/mol
Exact Mass796.20
IUPAC Name(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
SMILESCOc1c(CSc2nnc(-c3ccccc3)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc(C)cc1CSc1nnc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H32N10O5S2/c1-27-21-32(25-56-39-45-43-37(30-9-5-3-6-10-30)47(39)41-23-28-13-17-34(18-14-28)49(51)52)36(55-2)33(22-27)26-57-40-46-44-38(31-11-7-4-8-12-31)48(40)42-24-29-15-19-35(20-16-29)50(53)54/h3-24H,25-26H2,1-2H3/b41-23+,42-24+
InChIKeyPNSYKIWZYBEOHR-WAJJMWJGSA-N
XLogP8.69
TPSA181.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine (CID 23660607) is (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine is COc1c(CSc2nnc(-c3ccccc3)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc(C)cc1CSc1nnc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine?
The InChIKey is PNSYKIWZYBEOHR-WAJJMWJGSA-N. The full InChI is InChI=1S/C40H32N10O5S2/c1-27-21-32(25-56-39-45-43-37(30-9-5-3-6-10-30)47(39)41-23-28-13-17-34(18-14-28)49(51)52)36(55-2)33(22-27)26-57-40-46-44-38(31-11-7-4-8-12-31)48(40)42-24-29-15-19-35(20-16-29)50(53)54/h3-24H,25-26H2,1-2H3/b41-23+,42-24+.
What are the key properties of (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine?
(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine has a molecular weight of 796.90 g/mol, XLogP of 8.69, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 23660607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).