2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide

C11H11N5O3S — CID 23459275

IUPAC2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1n[nH]c(=S)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N5O3S/c12-9(17)5-10-13-14-11(20)15(10)6-7-1-3-8(4-2-7)16(18)19/h1-4H,5-6H2,(H2,12,17)(H,14,20)
InChIKeyHQLZFEMLXSSVAL-UHFFFAOYSA-N
MW293.31 g/mol
LogP0.92
Rot. Bonds5

About 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide

2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 23459275) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID23459275
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1n[nH]c(=S)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N5O3S/c12-9(17)5-10-13-14-11(20)15(10)6-7-1-3-8(4-2-7)16(18)19/h1-4H,5-6H2,(H2,12,17)(H,14,20)
InChIKeyHQLZFEMLXSSVAL-UHFFFAOYSA-N
XLogP0.92
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.92
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 15159730
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
CID 23459226
2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 43724024
3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4725511
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25403084
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726706

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide (CID 23459275) is 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1n[nH]c(=S)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is HQLZFEMLXSSVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c12-9(17)5-10-13-14-11(20)15(10)6-7-1-3-8(4-2-7)16(18)19/h1-4H,5-6H2,(H2,12,17)(H,14,20).
What are the key properties of 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide?
2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 293.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 23459275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).