N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C7H11N5O3S — CID 23274405

IUPACN-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCSCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H11N5O3S/c1-16-3-2-8-6(13)4-11-5-9-7(10-11)12(14)15/h5H,2-4H2,1H3,(H,8,13)
InChIKeyFURILSQYZNOETQ-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.33
Rot. Bonds6

About N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 23274405) has the molecular formula C7H11N5O3S and a molecular weight of 245.26 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID23274405
Molecular FormulaC7H11N5O3S
Molecular Weight245.26 g/mol
Exact Mass245.06
IUPAC NameN-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCSCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H11N5O3S/c1-16-3-2-8-6(13)4-11-5-9-7(10-11)12(14)15/h5H,2-4H2,1H3,(H,8,13)
InChIKeyFURILSQYZNOETQ-UHFFFAOYSA-N
XLogP-0.33
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 94170939
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058537
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide
CID 56783745
N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47051468
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47051448
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894
2-chloro-N'-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]benzohydrazide
CID 60519361

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 23274405) is N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CSCCNC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is FURILSQYZNOETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3S/c1-16-3-2-8-6(13)4-11-5-9-7(10-11)12(14)15/h5H,2-4H2,1H3,(H,8,13).
What are the key properties of N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 245.26 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 23274405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).