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

C8H13N5O4 — CID 23274585

IUPACN-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O4/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)
InChIKeyYRYVRBXCRIPTPF-UHFFFAOYSA-N
MW243.22 g/mol
LogP-0.66
Rot. Bonds7

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

N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 23274585) has the molecular formula C8H13N5O4 and a molecular weight of 243.22 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID23274585
Molecular FormulaC8H13N5O4
Molecular Weight243.22 g/mol
Exact Mass243.10
IUPAC NameN-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O4/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)
InChIKeyYRYVRBXCRIPTPF-UHFFFAOYSA-N
XLogP-0.66
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.66
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-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 23274585) is N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COCCCNC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is YRYVRBXCRIPTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O4/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-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 243.22 g/mol, XLogP of -0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 23274585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).