2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C16H19N7O3S — CID 17369536

IUPAC2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1n[nH]c(NN=C2CCCCC2)n1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N7O3S/c24-14(17-12-8-4-5-9-13(12)23(25)26)10-27-16-18-15(21-22-16)20-19-11-6-2-1-3-7-11/h4-5,8-9H,1-3,6-7,10H2,(H,17,24)(H2,18,20,21,22)
InChIKeyKURBHLSCJSOYFJ-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.18
Rot. Bonds7

About 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 17369536) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID17369536
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1n[nH]c(NN=C2CCCCC2)n1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N7O3S/c24-14(17-12-8-4-5-9-13(12)23(25)26)10-27-16-18-15(21-22-16)20-19-11-6-2-1-3-7-11/h4-5,8-9H,1-3,6-7,10H2,(H,17,24)(H2,18,20,21,22)
InChIKeyKURBHLSCJSOYFJ-UHFFFAOYSA-N
XLogP3.18
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4772504
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17369538
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 17348953
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908512
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41019128
N-(2-iodophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8707821
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 596702

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 17369536) is 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1n[nH]c(NN=C2CCCCC2)n1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is KURBHLSCJSOYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3S/c24-14(17-12-8-4-5-9-13(12)23(25)26)10-27-16-18-15(21-22-16)20-19-11-6-2-1-3-7-11/h4-5,8-9H,1-3,6-7,10H2,(H,17,24)(H2,18,20,21,22).
What are the key properties of 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 389.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 17369536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).