(NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine

C32H25N5O2S — CID 164617227

IUPAC(NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine
SMILESCOc1ccc(-c2cc(-c3nnc(SC/C(=N/O)c4ccccc4)n3-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C32H25N5O2S/c1-39-25-18-16-23(17-19-25)29-20-27(26-14-8-9-15-28(26)33-29)31-34-35-32(37(31)24-12-6-3-7-13-24)40-21-30(36-38)22-10-4-2-5-11-22/h2-20,38H,21H2,1H3/b36-30-
InChIKeyZTYYHSDNSPVFDS-BBTNWVSFSA-N
MW543.65 g/mol
LogP7.13
Rot. Bonds8

About (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine

(NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine (PubChem CID 164617227) has the molecular formula C32H25N5O2S and a molecular weight of 543.65 g/mol. Its IUPAC name is (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine
PubChem CID164617227
Molecular FormulaC32H25N5O2S
Molecular Weight543.65 g/mol
Exact Mass543.17
IUPAC Name(NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine
SMILESCOc1ccc(-c2cc(-c3nnc(SC/C(=N/O)c4ccccc4)n3-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C32H25N5O2S/c1-39-25-18-16-23(17-19-25)29-20-27(26-14-8-9-15-28(26)33-29)31-34-35-32(37(31)24-12-6-3-7-13-24)40-21-30(36-38)22-10-4-2-5-11-22/h2-20,38H,21H2,1H3/b36-30-
InChIKeyZTYYHSDNSPVFDS-BBTNWVSFSA-N
XLogP7.13
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine (CID 164617227) is (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine is COc1ccc(-c2cc(-c3nnc(SC/C(=N/O)c4ccccc4)n3-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine?
The InChIKey is ZTYYHSDNSPVFDS-BBTNWVSFSA-N. The full InChI is InChI=1S/C32H25N5O2S/c1-39-25-18-16-23(17-19-25)29-20-27(26-14-8-9-15-28(26)33-29)31-34-35-32(37(31)24-12-6-3-7-13-24)40-21-30(36-38)22-10-4-2-5-11-22/h2-20,38H,21H2,1H3/b36-30-.
What are the key properties of (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine?
(NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine has a molecular weight of 543.65 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-[[5-[2-(4-methoxyphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethylidene]hydroxylamine is sourced from PubChem (CID 164617227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).