N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide

C19H17N5O4S — CID 8714507

IUPACN-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCCn1c(Sc2ccc(C=O)cc2[N+](=O)[O-])nnc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H17N5O4S/c1-3-23-18(14-5-7-15(8-6-14)20-12(2)26)21-22-19(23)29-17-9-4-13(11-25)10-16(17)24(27)28/h4-11H,3H2,1-2H3,(H,20,26)
InChIKeyJGRZVLOULPWXAL-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.80
Rot. Bonds7

About N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide

N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 8714507) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID8714507
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC NameN-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCCn1c(Sc2ccc(C=O)cc2[N+](=O)[O-])nnc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H17N5O4S/c1-3-23-18(14-5-7-15(8-6-14)20-12(2)26)21-22-19(23)29-17-9-4-13(11-25)10-16(17)24(27)28/h4-11H,3H2,1-2H3,(H,20,26)
InChIKeyJGRZVLOULPWXAL-UHFFFAOYSA-N
XLogP3.80
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
CID 92645307
(2S)-N-(4-acetamidophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7625705
ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
N-[4-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 42889984
[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea
CID 126201909
4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708382
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 3327916
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125384
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 112782777
[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
CID 55465517
N-[4-[4-ethyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8707887
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 92645312

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide (CID 8714507) is N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide is CCn1c(Sc2ccc(C=O)cc2[N+](=O)[O-])nnc1-c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is JGRZVLOULPWXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-3-23-18(14-5-7-15(8-6-14)20-12(2)26)21-22-19(23)29-17-9-4-13(11-25)10-16(17)24(27)28/h4-11H,3H2,1-2H3,(H,20,26).
What are the key properties of N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 411.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 8714507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).