N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide

C19H18ClN5O4S — CID 108733357

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide
SMILESCCn1c(NC(=O)COc2ccccc2[N+](=O)[O-])nnc1SCc1ccccc1Cl
InChIInChI=1S/C19H18ClN5O4S/c1-2-24-18(22-23-19(24)30-12-13-7-3-4-8-14(13)20)21-17(26)11-29-16-10-6-5-9-15(16)25(27)28/h3-10H,2,11-12H2,1H3,(H,21,22,26)
InChIKeyORCVLBGUOXEABW-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.17
Rot. Bonds9

About N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 108733357) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID108733357
Molecular FormulaC19H18ClN5O4S
Molecular Weight447.90 g/mol
Exact Mass447.08
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide
SMILESCCn1c(NC(=O)COc2ccccc2[N+](=O)[O-])nnc1SCc1ccccc1Cl
InChIInChI=1S/C19H18ClN5O4S/c1-2-24-18(22-23-19(24)30-12-13-7-3-4-8-14(13)20)21-17(26)11-29-16-10-6-5-9-15(16)25(27)28/h3-10H,2,11-12H2,1H3,(H,21,22,26)
InChIKeyORCVLBGUOXEABW-UHFFFAOYSA-N
XLogP4.17
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]carbamate
CID 108733332
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108733372
N-[(2-chlorophenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500531
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide
CID 108733276
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 34060706
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]oxolane-2-carboxamide
CID 108733285
2-(2-nitrophenoxy)-N-(1-propyltetrazol-5-yl)acetamide
CID 960309
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide
CID 60518206
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751407
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
N-(5-methyl-2-pyridinyl)-2-(2-nitrophenoxy)acetamide
CID 2319869

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide (CID 108733357) is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide is CCn1c(NC(=O)COc2ccccc2[N+](=O)[O-])nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is ORCVLBGUOXEABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S/c1-2-24-18(22-23-19(24)30-12-13-7-3-4-8-14(13)20)21-17(26)11-29-16-10-6-5-9-15(16)25(27)28/h3-10H,2,11-12H2,1H3,(H,21,22,26).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 447.90 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 108733357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).