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

C8H13N5O3S — CID 23274651

IUPACN-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCSCCNC(=O)CCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O3S/c1-17-5-3-9-7(14)2-4-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14)
InChIKeyZDPFTJLLQKVNGM-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.06
Rot. Bonds7

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

N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (PubChem CID 23274651) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
PubChem CID23274651
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC NameN-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCSCCNC(=O)CCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O3S/c1-17-5-3-9-7(14)2-4-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14)
InChIKeyZDPFTJLLQKVNGM-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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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (CID 23274651) is N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is CSCCNC(=O)CCn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The InChIKey is ZDPFTJLLQKVNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-17-5-3-9-7(14)2-4-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14).
What are the key properties of N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide 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-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 23274651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).