N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C10H9N5O3S — CID 2920947

IUPACN-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N5O3S/c16-9(5-19-10-11-6-12-14-10)13-7-1-3-8(4-2-7)15(17)18/h1-4,6H,5H2,(H,13,16)(H,11,12,14)
InChIKeyCWTLZEJPOXNXFQ-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.44
Rot. Bonds5

About N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2920947) has the molecular formula C10H9N5O3S and a molecular weight of 279.28 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2920947
Molecular FormulaC10H9N5O3S
Molecular Weight279.28 g/mol
Exact Mass279.04
IUPAC NameN-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N5O3S/c16-9(5-19-10-11-6-12-14-10)13-7-1-3-8(4-2-7)15(17)18/h1-4,6H,5H2,(H,13,16)(H,11,12,14)
InChIKeyCWTLZEJPOXNXFQ-UHFFFAOYSA-N
XLogP1.44
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
1-phenyl-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 3291456
N-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 684398
2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 689210
3-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 738845
N-[4-(acetylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2223265
N',N'-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetohydrazide
CID 2342815
2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-bromo-4-nitrophenyl)acetamide
CID 3304841
N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4520219
CID 15945326
CID 15945326
N-[4-(aminosulfonyl)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2265973
1-(4-Nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 393650

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2920947) is N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is CWTLZEJPOXNXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3S/c16-9(5-19-10-11-6-12-14-10)13-7-1-3-8(4-2-7)15(17)18/h1-4,6H,5H2,(H,13,16)(H,11,12,14).
What are the key properties of N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 279.28 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2920947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).