(NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine

C17H17N5OS — CID 165437392

IUPAC(NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine
SMILESCCn1c(SC/C(=N/O)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C17H17N5OS/c1-2-22-16(14-8-10-18-11-9-14)19-20-17(22)24-12-15(21-23)13-6-4-3-5-7-13/h3-11,23H,2,12H2,1H3/b21-15-
InChIKeyUCZBCNFCUCCCDS-QNGOZBTKSA-N
MW339.42 g/mol
LogP3.33
Rot. Bonds6

About (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine

(NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine (PubChem CID 165437392) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine
PubChem CID165437392
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name(NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine
SMILESCCn1c(SC/C(=N/O)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C17H17N5OS/c1-2-22-16(14-8-10-18-11-9-14)19-20-17(22)24-12-15(21-23)13-6-4-3-5-7-13/h3-11,23H,2,12H2,1H3/b21-15-
InChIKeyUCZBCNFCUCCCDS-QNGOZBTKSA-N
XLogP3.33
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine with MolForge

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Launch Full Analysis

Related Compounds

4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 24567690
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
N-carbamoyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618664
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7625772
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8536341
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 126122361
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
4-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 55443705
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide
CID 1125378

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine (CID 165437392) is (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine is CCn1c(SC/C(=N/O)c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine?
The InChIKey is UCZBCNFCUCCCDS-QNGOZBTKSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-2-22-16(14-8-10-18-11-9-14)19-20-17(22)24-12-15(21-23)13-6-4-3-5-7-13/h3-11,23H,2,12H2,1H3/b21-15-.
What are the key properties of (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine?
(NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine has a molecular weight of 339.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine is sourced from PubChem (CID 165437392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).