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

C18H17N5O3S — CID 51197630

IUPAC2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H17N5O3S/c1-13(14-2-4-15(5-3-14)22-12-19-11-20-22)21-18(24)10-27-17-8-6-16(7-9-17)23(25)26/h2-9,11-13H,10H2,1H3,(H,21,24)
InChIKeyMYYSURLKZLZHBC-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.14
Rot. Bonds7

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

2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 51197630) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID51197630
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H17N5O3S/c1-13(14-2-4-15(5-3-14)22-12-19-11-20-22)21-18(24)10-27-17-8-6-16(7-9-17)23(25)26/h2-9,11-13H,10H2,1H3,(H,21,24)
InChIKeyMYYSURLKZLZHBC-UHFFFAOYSA-N
XLogP3.14
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 60592148
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25401910
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 17438584
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
2-cyclopentyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41088887
2-thiophen-3-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 8933948
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
2-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 32966489
2-(4-propan-2-ylphenoxy)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25471828
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 17435570
2-naphthalen-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582783

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 51197630) is 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is CC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is MYYSURLKZLZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-13(14-2-4-15(5-3-14)22-12-19-11-20-22)21-18(24)10-27-17-8-6-16(7-9-17)23(25)26/h2-9,11-13H,10H2,1H3,(H,21,24).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 51197630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).