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

C8H13N5O3S — CID 23274652

IUPACN-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCSCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O3S/c1-17-4-2-3-9-7(14)5-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14)
InChIKeyDXLYQLZVHGODDU-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.06
Rot. Bonds7

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

N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 23274652) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID23274652
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC NameN-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCSCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O3S/c1-17-4-2-3-9-7(14)5-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14)
InChIKeyDXLYQLZVHGODDU-UHFFFAOYSA-N
XLogP0.06
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.06
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

2-(3-Nitro-[1,2,4]triazol-1-yl)-N-propyl-acetamide
CID 3104817
N-butyl-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3104818
N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-(propylthio)acetamide
CID 91832291
2,2-Difluoro-N-[2-(methylsulfanyl)ethyl]-3-(3-nitro-1H-1,2,4-triazol-1-yl)propanamide
CID 23275246
2,2-Difluoro-N-[3-(methylsulfanyl)propyl]-3-(3-nitro-1H-1,2,4-triazol-1-yl)propanamide
CID 23275548
N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]acetamide
CID 12378501
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274585
N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 23274651
N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47051735
2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide
CID 47266462
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfonylpropyl)acetamide
CID 61140979

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 23274652) is N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CSCCCNC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is DXLYQLZVHGODDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-17-4-2-3-9-7(14)5-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14).
What are the key properties of N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 259.29 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 23274652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).